Molecule card · MolClass #16021
1979720
1979720: 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
- 16021
- InChIKey
- Not recorded
- Canonical SMILES
- CCOC(=O)CSC1NNC(C(=O)N1)c2ccccc2
- Standard InChI
- null
- Stored Murcko scaffold
- n1nc(cnc1)-c2ccccc2
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.
- LOPAC 01311#624
- 7969209#26836
- 4256617#31541
- 24812905#49281
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 68.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.935
- 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 · 1979720