Molecule card · MolClass #7864
31431-39-7
31431-39-7: 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
- 7864
- InChIKey
- Not recorded
- Canonical SMILES
- COC(=O)Nc1[nH]c2ccc(cc2(n1))C(=O)c3ccccc3
- Standard InChI
- null
- Stored Murcko scaffold
- n1c[nH]c2ccc([CH]c3ccccc3)cc12
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.
- Mebendazole#1490
- 134785-76-5#7637
- 31430-15-6#8415
- 845817#46184
- COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1#155846
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.217
- 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 · 31431-39-7