Molecule card · MolClass #25291
103343692
103343692: 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
- Imported compound names
- 103343692Liver Toxcicity · compound_name
- MolClass ID
- 25291
- InChIKey
- AELCINSCMGFISI-DTWKUNHWSA-N
- Canonical SMILES
- NC1CC1c2ccccc2
- Standard InChI
- InChI=1S/C9H11N/c10-9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6,10H2/t8-,9+/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)C2CC2
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 00742#127
- LOPAC 00623#938
- Tranylcypromine hydrochloride#1529
- 1933674#17329
- 103689672#25163
- 856088#33267
- 26719769#48307
- Cl.NC1CC1c1ccccc1#153868
- NC1CC1c1ccccc1.O=S(=O)(O)O#155804
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 133.191 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.357
- 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.
Liver Toxcicity
Dataset #17 · 103343692