Molecule card · MolClass #2582
59901-89-2
59901-89-2: 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
- 2582
- InChIKey
- LUXHBZJUOYPKHY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccc2OCOc2(c1))C3CO3
- Standard InChI
- InChI=1S/C10H8O4/c11-10(9-4-12-9)6-1-2-7-8(3-6)14-5-13-7/h1-3,9H,4-5H2
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)[CH]C3OC3
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
- 48.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 192.169 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.763
- 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 · 59901-89-2