Molecule card · MolClass #23940
HMDB00640
HMDB00640: 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
- Imported compound names
- HMDB00640Metabolite Likeness · compound_name
- MolClass ID
- 23940
- InChIKey
- TWNIBLMWSKIRAT-VFUOTHLCSA-N
- Canonical SMILES
- OC2C(O)C1COC(O1)C2(O)
- Standard InChI
- InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1
- Stored Murcko scaffold
- O1CC2OC1CCC2
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.
- OC1C(O)C2COC(O2)C1O#156482
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 162.141 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.537
- 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.
Metabolite Likeness
Dataset #15 · HMDB00640