Molecule card · MolClass #6791
131-92-0
131-92-0: 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
- 6791
- InChIKey
- Not recorded
- Canonical SMILES
- O=C(Nc7cccc8C(=O)c3c(ccc2c4cc(NC(=O)c1ccccc1)c5C(=O)c6ccccc6(C(=O)c5(c4([nH]c23))))C(=O)c78)c9ccccc9
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nc2cccc3cc4c(ccc5c6cc(N[CH]c7ccccc7)c8cc9ccccc9cc8c6[nH]c54)cc32
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.
- 131-92-0#8769
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 142.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 665.65 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.645
- 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.
Toxicity Benchmark
Dataset #5 · 131-92-0