Molecule card · MolClass #14537
3573705
3573705: 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
- 14537
- InChIKey
- Not recorded
- Canonical SMILES
- CSc4ccc(C=Cc1ccnc(c1)c2cc(cc[n+]2)C=Cc3ccc(cc3)SC)cc4
- Standard InChI
- null
- Stored Murcko scaffold
- n1ccc(C=Cc2ccccc2)cc1-c3cc(cc[nH+]3)C=Cc4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 452.637 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 8.388
- 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 · 3573705