Molecule card · MolClass #1274
sucrose
sucrose: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- sucroseCaco2 Penetration · compound_name
- MolClass ID
- 1274
- InChIKey
- CZMRCDWAGMRECN-UHFFFAOYSA-N
- Canonical SMILES
- OCC2OC(OC1(CO)(OC(CO)C(O)C1(O)))C(O)C(O)C2(O)
- Standard InChI
- InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2
- Stored Murcko scaffold
- O1CCCCC1OC2OCCC2
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.
- 103557064#25221
- OCC1OC(OC2(CCl)OC(CCl)C(O)C2O)C(O)C(O)C1Cl#156565
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
- 5
- 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
- -3.277
- 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.
Caco2 Penetration
Dataset #2 · sucrose
Toxicity Benchmark
Dataset #5 · 57-50-1