Molecule card · MolClass #5268
14088-71-2
14088-71-2: 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
- 5268
- InChIKey
- BKAYSPSVVJBHHK-UHFFFAOYSA-N
- Canonical SMILES
- OC(C1CC1)(c2ccc(cc2)Cl)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C16H14Cl2O/c17-14-7-3-12(4-8-14)16(19,11-1-2-11)13-5-9-15(18)10-6-13/h3-11,19H,1-2H2
- Stored Murcko scaffold
- c1ccc(cc1)C(c2ccccc2)C3CC3
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.
No other molecules currently have this stored scaffold.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.188 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.859
- 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 · 14088-71-2
Ames Categorization
Dataset #6 · 14088-71-2