Molecule card · MolClass #6032
145627-68-5
145627-68-5: 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
- 6032
- InChIKey
- PCDSAGAZKIZLQI-UHFFFAOYSA-N
- Canonical SMILES
- OC4C=Cc2c(ccc1c3CCCc3(ccc12))C4(O)
- Standard InChI
- InChI=1S/C17H16O2/c18-16-9-8-14-13-5-4-10-2-1-3-11(10)12(13)6-7-15(14)17(16)19/h4-9,16-19H,1-3H2
- Stored Murcko scaffold
- c1cc2c(c3ccc4c(C=CCC4)c13)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.
- 145627-69-6#4822
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.586
- 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 · 145627-68-5