Molecule card · MolClass #6711
135086-99-6
135086-99-6: 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
- 6711
- InChIKey
- Not recorded
- Canonical SMILES
- Nc2c3ccccc3([nH]c2(C(=O)NN=Cc1ccccc1))
- Standard InChI
- null
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]c2cc3ccccc3[nH]2
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.
- 22403043#48845
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.097
- 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.
Toxicity Benchmark
Dataset #5 · 135086-99-6