Experiment ID: 9052783 · ELN: TW-1
T. Walker's Experiment

DeepChem Toxicity Profile Report

Computational toxicity predictions for 9 compounds from Sapio ELN Experiment 9052783, calculated using the DeepChem Toxicity Predictions agent via Sapio Elain. Scores represent model-predicted probabilities (%) for FDA approval likelihood, clinical toxicity, and non-toxicity classification.

9 Compounds DeepChem · Elain Agent Entry: 9052876 Owner: twalker Generated: March 21, 2026
About these scores: DeepChem returns four probability scores per compound — FDA Approved % (structural similarity to approved drugs), FDA Rejected % (similarity to failed/rejected compounds), Non-Toxic % (predicted probability of low clinical toxicity), and Clinical Toxicity % (predicted probability of adverse clinical effects). Scores are complementary pairs (Approved + Rejected = 100%; NonTox + ClinTox ≈ 100%).
Note on extra experiment tabs: Elain added 18 extra entries (Compound: 1–9 drawer tabs) to the experiment in a prior session. Elain can only delete entries it creates within the same session, so those tabs will need to be removed manually in the Sapio ELN at: Experiment 9052783
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Dataset Summary

9
Compounds Tested
1
High FDA Approval Score (>70%)
4
Moderate Approval (25–70%)
4
Low Approval (<25%)
7
High Clinical Tox (>60%)
1
Highest Non-Tox Score
DC

DeepChem Toxicity Scores

Registry ID Compound Name FDA Approved % FDA Rejected % Non-Toxic % Clinical Toxicity % Overall Risk
SPO-26493 [4-[(2-chlorobenzoyl)diazenyl]anilino] (E)-3-phenylprop-2-enoate
20.6%
79.4%
16.6%
83.4%
High Risk
SPO-30755 2-[2-(3-hydroxy-4-methoxyphenyl)ethyl]isoindole-1,3-dione
3.5%
96.5%
4.6%
95.4%
High Risk
SPO-22954 2-[(5-carbamimidamido-1-hydroxypentylidene)amino]-3-phenylpropanoic acid
27.0%
73.0%
13.8%
86.2%
High Risk
SPO-25901 N-naphthalen-1-yl-N'-propylcarbamimidothioic acid
28.0%
72.0%
12.3%
87.7%
High Risk
SPO-30413 4-N,5-N-didodecyl-1H-imidazole-4,5-dicarboximidic acid
31.9%
68.2%
22.7%
77.3%
Moderate Risk
SPO-29372 1-(2-hydroxy-3,4,6-trimethoxyphenyl)ethanone
7.5%
92.5%
12.9%
87.1%
High Risk
SPO-23743 N-(N-phenyl-C-sulfanylcarbonimidoyl)-2-(6-piperidin-1-ylpyrimidin-4-yl)sulfanylethanehydrazonic acid
62.2%
37.8%
64.1%
35.9%
Lower Risk
SPO-24630 9H-purine-6-thiol (6-Mercaptopurine) ⚠ GHS Danger
78.6%
21.4%
40.6%
59.4%
Moderate Risk
SPO-27287 9-hydroxy-1,3-dimethylpyrimido[4,5-g]pteridine-2,4-dione
54.9%
45.1%
33.2%
66.8%
Moderate Risk
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Compound-Level Toxicity Profiles

SPO-26493 C22H16ClN3O3 · MW 405.8 · cLogP 5.85
High Risk
FDA Approved Score 20.6%
FDA Rejected Score 79.4%
Non-Toxic Probability 16.6%
Clinical Toxicity Probability 83.4%
SPO-30755 C17H15NO4 · MW 297.3 · cLogP 2.24
High Risk
FDA Approved Score 3.5%
FDA Rejected Score 96.5%
Non-Toxic Probability 4.6%
Clinical Toxicity Probability 95.4%
SPO-22954 C15H22N4O3 · MW 306.4 · cLogP 0.45
High Risk
FDA Approved Score 27.0%
FDA Rejected Score 73.0%
Non-Toxic Probability 13.8%
Clinical Toxicity Probability 86.2%
SPO-25901 C14H16N2S · MW 244.4 · cLogP 3.54
High Risk
FDA Approved Score 28.0%
FDA Rejected Score 72.0%
Non-Toxic Probability 12.3%
Clinical Toxicity Probability 87.7%
SPO-30413 C29H54N4O2 · MW 490.8 · cLogP 7.71
Moderate Risk
FDA Approved Score 31.9%
FDA Rejected Score 68.2%
Non-Toxic Probability 22.7%
Clinical Toxicity Probability 77.3%
SPO-29372 C11H14O5 · MW 226.2 · cLogP 1.62
High Risk
FDA Approved Score 7.5%
FDA Rejected Score 92.5%
Non-Toxic Probability 12.9%
Clinical Toxicity Probability 87.1%
SPO-23743 C18H22N6OS2 · MW 402.6 · cLogP 2.58
Lower Risk
FDA Approved Score 62.2%
FDA Rejected Score 37.8%
Non-Toxic Probability 64.1%
Clinical Toxicity Probability 35.9%
SPO-24630 C5H4N4S · MW 152.2 · 6-Mercaptopurine ⚠ GHS
Moderate Risk
FDA Approved Score 78.6%
FDA Rejected Score 21.4%
Non-Toxic Probability 40.6%
Clinical Toxicity Probability 59.4%
SPO-27287 C10H8N6O3 · MW 260.2 · cLogP −1.74
Moderate Risk
FDA Approved Score 54.9%
FDA Rejected Score 45.1%
Non-Toxic Probability 33.2%
Clinical Toxicity Probability 66.8%
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Toxicity Risk Matrix

Metric
SPO-26493
SPO-30755
SPO-22954
SPO-25901
SPO-30413
SPO-29372
SPO-23743
SPO-24630
SPO-27287
FDA Approved %
20.6%
3.5%
27.0%
28.0%
31.9%
7.5%
62.2%
78.6%
54.9%
FDA Rejected %
79.4%
96.5%
73.0%
72.0%
68.2%
92.5%
37.8%
21.4%
45.1%
Non-Toxic %
16.6%
4.6%
13.8%
12.3%
22.7%
12.9%
64.1%
40.6%
33.2%
Clinical Tox %
83.4%
95.4%
86.2%
87.7%
77.3%
87.1%
35.9%
59.4%
66.8%
GHS Hazard
—
—
—
—
—
—
—
Danger
—

Favorable   Moderate concern   High concern   N/A

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Key Findings & Interpretation

✅ Best DeepChem Profiles

SPO-23743 — Strongest profile in the set: 62.2% FDA approved, 64.1% non-toxic, only 35.9% clinical toxicity. The piperidinyl-pyrimidinyl scaffold appears structurally favorable to DeepChem's model.

SPO-24630 (6-Mercaptopurine) — Highest FDA approval score at 78.6%, consistent with its status as an established clinical drug. Moderate clinical tox (59.4%) reflects known cytotoxicity profile.

SPO-27287 — Borderline approval score of 54.9% with moderate clinical tox, placing it in a "watch" category.

⚠️ High-Concern Compounds

SPO-30755 — Highest clinical toxicity score in the set (95.4%) and lowest FDA approval (3.5%). Despite favorable physicochemical properties, the isoindolone–phthalimide scaffold is flagged as high risk by DeepChem.

SPO-29372 — 92.5% FDA rejected, 87.1% clinical tox. Trimethoxyphenyl acetophenones are a class with known biological activity concerns.

SPO-25901 — 87.7% clinical tox despite simple structure; thiourea-naphthalene may be driving model prediction.

📌 Interpretation Notes

DeepChem's FDA approval/rejection classifier is trained on structural features of clinical drug candidates — a high "rejected" score reflects structural dissimilarity to approved drugs, not necessarily direct toxicity.

The clinical toxicity model predicts adverse clinical effects based on molecular features. These scores should be used alongside wet-lab assays (hERG, AMES, cytotoxicity) for full risk assessment.

SPO-24630 GHS Danger classification (H301, H340, H360, H370, H372) from the Sapio registry confirms experimentally observed toxicity, which partially aligns with the 59.4% predicted clinical tox.

🔬 Recommended Next Steps

• Progress SPO-23743 and SPO-27287 to wet-lab confirmation assays given favorable DeepChem profiles

• Flag SPO-30755, SPO-29372, SPO-25901, SPO-22954 for structural review — all score >85% clinical toxicity

• For SPO-24630: model-predicted moderate risk is consistent with its known clinical use — treat as reference compound

• Run DeepChem Solubility Predictions as a complementary tool for the set