Molecule card · MolClass #3940
36274-29-0
36274-29-0: 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
- 3940
- InChIKey
- OGRHLWFQNOLTFY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ncc2CCCc2(n1)
- Standard InChI
- InChI=1S/C8H10N2/c1-6-9-5-7-3-2-4-8(7)10-6/h5H,2-4H2,1H3
- Stored Murcko scaffold
- n1cnc2c(c1)CCC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 25.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 134.179 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.393
- 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 · 36274-29-0
Ames Categorization
Dataset #6 · 36274-29-0