Molecule card · MolClass #8490
138580-44-6
138580-44-6: 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
- 8490
- InChIKey
- Not recorded
- Canonical SMILES
- Cc3nc1C(=O)C=CC(=O)c1c4[nH]c2ccccc2c34
- Standard InChI
- null
- Stored Murcko scaffold
- n1cc2c3ccccc3[nH]c2c4ccccc14
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.
- 113124-70-2#2932
- 138580-44-6#3623
- 113698-22-9#4417
- 138580-46-8#5842
- 114656-95-0#7262
- 114656-95-0#7707
- 113698-22-9#8737
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.263 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.101
- 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 · 138580-44-6