Molecule card · MolClass #5229
79526-11-7
79526-11-7: 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
- 5229
- InChIKey
- ULXXSFVSTXMUSV-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)OC2CO2
- Standard InChI
- InChI=1S/C8H8O2/c1-2-4-7(5-3-1)10-8-6-9-8/h1-5,8H,6H2
- Stored Murcko scaffold
- O(c1ccccc1)C2OC2
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.
- 59485-08-4#8374
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 21.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 136.148 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.711
- 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 · 79526-11-7