Molecule card · MolClass #17960
1188749
1188749: 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
- 17960
- InChIKey
- Not recorded
- Canonical SMILES
- Cc4ccc5nc(c1ccc(cc1)NC(=O)C2C(=O)Nc3ccccc3(C2(O)))sc5(c4)
- Standard InChI
- null
- Stored Murcko scaffold
- n1cc([CH]Nc2ccc(cc2)-c3nc4ccccc4s3)cc5ccccc15
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.469 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.993
- 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 · 1188749