Molecule card · MolClass #25106
104234182
104234182: 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
- 104234182Liver Toxcicity · compound_name
- MolClass ID
- 25106
- InChIKey
- GUBGYTABKSRVRQ-DCSYEGIMSA-N
- Canonical SMILES
- OCC2OC(OC1C(O)C(O)C(O)OC1(CO))C(O)C(O)C2(O)
- Standard InChI
- InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1
- Stored Murcko scaffold
- O1CCCC(OC2OCCCC2)C1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 11
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 8
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 189.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -3.663
- 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.
Liver Toxcicity
Dataset #17 · 104234182