Molecule card · MolClass #3554
143347-57-3
143347-57-3: 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
- 3554
- InChIKey
- WJVCHRHRGJMEBK-UHFFFAOYSA-N
- Canonical SMILES
- CC12(CCC=C(C=O)C2(C=O)(C1))
- Standard InChI
- InChI=1S/C10H12O2/c1-9-4-2-3-8(5-11)10(9,6-9)7-12/h3,5,7H,2,4,6H2,1H3
- Stored Murcko scaffold
- C1=CC2CC2CC1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 164.201 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.866
- 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 · 143347-57-3