Molecule card · MolClass #14325
3187209
3187209: 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
- 14325
- InChIKey
- Not recorded
- Canonical SMILES
- CCCN3C(=O)C4Cc1c5ccccc5([nH]c1C(c2cccc(O)c2)N4(C3(=O)))
- Standard InChI
- null
- Stored Murcko scaffold
- [N]1[CH]N2C([CH]1)Cc3c4ccccc4[nH]c3C2c5ccccc5
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
- 5
- 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
- 76.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.969
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3187209