Molecule card · MolClass #8289
122033-85-6
122033-85-6: 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
- 8289
- InChIKey
- LZNNOIOAISZOEX-JJXSEGSLSA-N
- Canonical SMILES
- Cc4ccc(C)c3c4(ccc2C(O)C(O)C1OC1c23)
- Standard InChI
- InChI=1S/C16H16O3/c1-7-3-4-8(2)11-9(7)5-6-10-12(11)15-16(19-15)14(18)13(10)17/h3-6,13-18H,1-2H3/t13-,14+,15+,16-/m0/s1
- Stored Murcko scaffold
- O1C2c3c4ccccc4ccc3CCC12
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.
- 67737-62-6#2862
- 122033-85-6#4768
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 52.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.639
- 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 · 122033-85-6