Molecule card · MolClass #12821
1915829
1915829: 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
- 12821
- InChIKey
- Not recorded
- Canonical SMILES
- OC1NC(NC(=O)C1C(c2ccccc2)c3ccccc3)SC(c4ccccc4)c5ccccc5
- Standard InChI
- null
- Stored Murcko scaffold
- n1cc(cnc1SC(c2ccccc2)c3ccccc3)C(c4ccccc4)c5ccccc5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 475.583 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.216
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1915829