Molecule card · MolClass #8828
139953-76-7
139953-76-7: 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
- 8828
- InChIKey
- Not recorded
- Canonical SMILES
- Oc1ccc(cc1)C=NN2N=Nc3c4ccccc4([nH]c3(C2(=O)))
- Standard InChI
- null
- Stored Murcko scaffold
- N1=NN(N=Cc2ccccc2)[CH]c3[nH]c4ccccc4c13
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.
- 139953-77-8#7559
- 139953-78-9#7673
- 135086-92-9#7889
- 135086-93-0#7992
- 135086-94-1#8094
- 135086-91-8#9056
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.906
- 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.
Ames Categorization
Dataset #6 · 139953-76-7