Molecule card · MolClass #15812
3026216
3026216: 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
- 15812
- InChIKey
- Not recorded
- Canonical SMILES
- Cc1ccc(cc1)SCC3CC(=O)NC(NC(=N)Nc2ccccc2)N3
- Standard InChI
- null
- Stored Murcko scaffold
- n1ccc(nc1N[CH]Nc2ccccc2)CSc3ccccc3
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.
- 860108#52354
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.724
- 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 · 3026216