Molecule card · MolClass #5637
1640-39-7
1640-39-7: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 5637
- InChIKey
- FLHJIAFUWHPJRT-UHFFFAOYSA-N
- Canonical SMILES
- CC2=Nc1ccccc1C2(C)(C)
- Standard InChI
- InChI=1S/C11H13N/c1-8-11(2,3)9-6-4-5-7-10(9)12-8/h4-7H,1-3H3
- Stored Murcko scaffold
- N1=CCc2ccccc12
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.
- 1065743#16299
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 159.228 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.274
- 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 · 1640-39-7
Ames Categorization
Dataset #6 · 1640-39-7