Molecule card · MolClass #8238
82085-94-7
82085-94-7: 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
- 8238
- InChIKey
- NVBZUCIQNYPGCI-CTYIDZIISA-N
- Canonical SMILES
- NCC1CCC(CC1)C(=O)c2ccc(CCC(O)=O)cc2
- Standard InChI
- InChI=1S/C17H23NO3/c18-11-13-3-8-15(9-4-13)17(21)14-6-1-12(2-7-14)5-10-16(19)20/h1-2,6-7,13,15H,3-5,8-11,18H2,(H,19,20)/t13-,15-
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C2CCCCC2
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.
- 82085-94-7#5614
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.873
- 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.
Ames Categorization
Dataset #6 · 82085-94-7