Molecule card · MolClass #6962
129833-02-9
129833-02-9: 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
- 6962
- InChIKey
- MBKSPEFGAXXYIW-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C3(C)(OC23(C=Cc1ccccc1C2(=O)))
- Standard InChI
- InChI=1S/C14H12O3/c1-9(15)13(2)14(17-13)8-7-10-5-3-4-6-11(10)12(14)16/h3-8H,1-2H3
- Stored Murcko scaffold
- O1CC12C=Cc3ccccc3[CH]2
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.
- 1951984#11401
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 228.244 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.277
- 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 · 129833-02-9