Molecule card · MolClass #17126
1502667
1502667: 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
- 17126
- InChIKey
- Not recorded
- Canonical SMILES
- CC1NC(NC(=O)C1(C))Nc2nc(C)c3ccccc3(n2)
- Standard InChI
- null
- Stored Murcko scaffold
- n1cccnc1Nc2ncc3ccccc3n2
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.
- 14739167#51532
- 14723109#51906
- Cc1cc(O)nc(Nc2nc(C)c3cc(C)c(C)cc3n2)n1#151196
- Cc1cc(C)c2nc(Nc3nc(O)cc(O)n3)nc(C)c2c1#151197
- Cc1ccc2c(C)nc(Nc3nc(O)cc(O)n3)nc2c1#151198
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.176
- 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 · 1502667