Molecule card · MolClass #17846
1686049
1686049: 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
- 17846
- InChIKey
- Not recorded
- Canonical SMILES
- CCC1CCCCN1C(=O)C2CNc3ccc(cc3(C2(=O)))S(=O)(=O)N(C)c4ccc(cc4)Br
- Standard InChI
- null
- Stored Murcko scaffold
- n1cc(cc2cc(SNc3ccccc3)ccc12)[CH]N4CCCCC4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 531.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.605
- 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 · 1686049