Molecule card · MolClass #9013
379-79-3
379-79-3: 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
- 9013
- InChIKey
- Not recorded
- Canonical SMILES
- CN2CC(C=C1c4cccc3[nH]cc(CC12)c34)C(=O)NC6(C)(OC7(O)(C8CCCN8(C(=O)C(Cc5ccccc5)N7(C6(=O)))))
- Standard InChI
- null
- Stored Murcko scaffold
- O1C([CH]N2C1C3N([CH]C2Cc4ccccc4)CCC3)N[CH]C5C=C6c7cccc8[nH]cc(c87)CC6NC5
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.
- LOPAC 00282#461
- NOCAS_M314#2831
- 104234148#25110
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 581.663 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.338
- 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.
Ames Categorization
Dataset #6 · 379-79-3