Molecule card · MolClass #5876
134-81-6
134-81-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 5876
- InChIKey
- WURBFLDFSFBTLW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccccc1)C(=O)c2ccccc2
- Standard InChI
- InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H
- Stored Murcko scaffold
- c1ccc(cc1)[CH][CH]c2ccccc2
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.
- Dienestrol#1390
- DIENESTROL#2215
- 1059944#11393
- Oc1ccc(cc1)C(=O)C(=O)c1ccc(O)cc1#152825
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.229 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.19
- 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 · 134-81-6
Ames Categorization
Dataset #6 · 134-81-6