Molecule card · MolClass #4822
145627-69-6
145627-69-6: 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
- 4822
- InChIKey
- HHXHJJOIZGRSCE-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc1CCCc1c4ccc2C(O)C(O)C=Cc2c34
- Standard InChI
- InChI=1S/C18H18O2/c1-10-9-11-3-2-4-12(11)13-5-6-15-14(17(10)13)7-8-16(19)18(15)20/h5-9,16,18-20H,2-4H2,1H3
- 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.
- 145627-68-5#6032
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
- 266.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.023
- 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 · 145627-69-6