Molecule card · MolClass #8964
89-65-6
89-65-6: 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
- 8964
- InChIKey
- CIWBSHSKHKDKBQ-DUZGATOHSA-N
- Canonical SMILES
- OCC(O)C1OC(=O)C(O)=C1(O)
- Standard InChI
- InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5-/m1/s1
- Stored Murcko scaffold
- O1[CH]C=CC1
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.
- Ascorbic acid#1630
- 199536-84-0#2558
- 132059-51-9#2693
- 149418-41-7#2912
- 162050-11-5#2948
- 125974-01-8#3268
- 199536-82-8#3331
- 122551-89-7#3437
- 766-40-5#3634
- 132059-52-0#4117
- 142438-64-0#4128
- 125973-99-1#4334
- 132059-53-1#4560
- 142438-65-1#4833
- 97055-38-4#4979
- 125974-06-3#5162
- 199536-64-6#5805
- 199536-62-4#5980
- NOCAS_M63#6172
- 112309-61-2#6259
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 176.124 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.178
- 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 · 89-65-6