Molecule card · MolClass #2594
3198-41-2
3198-41-2: 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
- 2594
- InChIKey
- MOWGHIVIVXUXBY-UHFFFAOYSA-N
- Canonical SMILES
- Nc1cccc2cc3CCCCc3(nc12)
- Standard InChI
- InChI=1S/C13H14N2/c14-11-6-3-5-10-8-9-4-1-2-7-12(9)15-13(10)11/h3,5-6,8H,1-2,4,7,14H2
- Stored Murcko scaffold
- n1c2ccccc2cc3c1CCCC3
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.
- LOPAC 00564#89
- LOPAC 00947#526
- 92280-01-8#2990
- 24829893#32537
- 24826466#49065
- 859964#52379
- Cl.Nc1c2CCCCc2nc2ccccc12#153850
- Nc1c2ccccc2nc2CCCC(O)c12.OC(=O)C=CC(O)=O#153962
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 198.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.226
- 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 · 3198-41-2
Ames Categorization
Dataset #6 · 3198-41-2