Molecule card · MolClass #23790
ZINC05432838
ZINC05432838: 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
- ZINC05432838Metabolite Likeness · compound_name
- MolClass ID
- 23790
- InChIKey
- YGULYDHRXITXOF-RFSNJIIUSA-N
- Canonical SMILES
- CC1(C)(OCC(O1)C3OC(C)(C)OC3(C(O)c2ccco2))
- Standard InChI
- InChI=1S/C15H22O6/c1-14(2)18-8-10(19-14)12-13(21-15(3,4)20-12)11(16)9-6-5-7-17-9/h5-7,10-13,16H,8H2,1-4H3/t10-,11-,12?,13+/m1/s1
- Stored Murcko scaffold
- o1cccc1CC2OCOC2C3OCOC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.97
- 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 · ZINC05432838