Molecule card · MolClass #8829
113698-23-0
113698-23-0: 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
- 8829
- InChIKey
- Not recorded
- Canonical SMILES
- Cc3nc1C(=O)C(=CC(=O)c1c4[nH]c2ccccc2c34)N5CC5
- Standard InChI
- null
- Stored Murcko scaffold
- n1cc2c3ccccc3[nH]c2c4ccc(cc14)N5CC5
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.
- 113698-23-0#7167
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.425
- 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 · 113698-23-0