Molecule card · MolClass #92097
AZM31
AZM31: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 92097
- InChIKey
- BGFUKOBHJOFLNH-GQCTYLIASA-N
- Canonical SMILES
- NC(=N)c2cc1c(cccc1s2)C=Cc3ccc4OCOc4(c3)
- Standard InChI
- InChI=1S/C18H14N2O2S/c19-18(20)17-9-13-12(2-1-3-16(13)23-17)6-4-11-5-7-14-15(8-11)22-10-21-14/h1-9H,10H2,(H3,19,20)/b6-4+
- Stored Murcko scaffold
- O1c2ccc(C=Cc3cccc4sccc43)cc2OC1
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.155
- 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.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM31