Molecule card · MolClass #4739
85-44-9
85-44-9: 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
- 4739
- InChIKey
- LGRFSURHDFAFJT-UHFFFAOYSA-N
- Canonical SMILES
- O=C1OC(=O)c2ccccc12
- Standard InChI
- InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H
- Stored Murcko scaffold
- o1cc2ccccc2c1
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.
- 117-08-8#2505
- 632-79-1#3101
- 17369-59-4#3531
- 552-30-7#5405
- 5466-84-2#7671
- 17369-59-4#8440
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 148.116 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.523
- 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 · 85-44-9
Ames Categorization
Dataset #6 · 85-44-9