Molecule card · MolClass #8704
642-83-1
642-83-1: 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
- 8704
- InChIKey
- ZOZKYEHVNDEUCO-SOSBWXJGSA-N
- Canonical SMILES
- CC(=O)OC1C(=O)OC2C(OC(C)=O)C(=O)OC12
- Standard InChI
- InChI=1S/C10H10O8/c1-3(11)15-7-5-6(18-9(7)13)8(10(14)17-5)16-4(2)12/h5-8H,1-2H3/t5-,6+,7+,8-
- Stored Murcko scaffold
- O1[CH]CC2O[CH]CC12
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.
- 642-83-1#4206
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.182 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.462
- 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.
Ames Categorization
Dataset #6 · 642-83-1