Molecule card · MolClass #1234
diazepam
diazepam: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
6 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- diazepamCaco2 Penetration · compound_nameDiazepamBlood Brain Barrier · compound_name103164353Liver Toxcicity · compound_name
- MolClass ID
- 1234
- InChIKey
- AAOVKJBEBIDNHE-UHFFFAOYSA-N
- Canonical SMILES
- CN3C(=O)CN=C(c1ccccc1)c2cc(ccc23)Cl
- Standard InChI
- InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3
- Stored Murcko scaffold
- [N]1[CH]CN=C(c2ccccc2)c3ccccc13
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.741 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.918
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 56.3%
- Applicability domain
- In domain
- Scaffold similarity
- 72.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 84.6%
- Applicability domain
- In domain
- Scaffold similarity
- 74.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 54.9%
- Applicability domain
- In domain
- Scaffold similarity
- 70.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 78.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 85.4%
- Applicability domain
- In domain
- Scaffold similarity
- 53.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 76.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 99.0%
- Applicability domain
- In domain
- Scaffold similarity
- 82.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 94.0%
- Applicability domain
- In domain
- Scaffold similarity
- 75.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 71.4%
- Applicability domain
- In domain
- Scaffold similarity
- 63.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 67.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.2%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Caco2 Penetration
Dataset #2 · diazepam
Toxicity Benchmark
Dataset #5 · 439-14-5
Ames Categorization
Dataset #6 · 439-14-5
Blood Brain Barrier
Dataset #7 · Diazepam
Liver Toxcicity
Dataset #17 · 103164353
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM52