Molecule card · MolClass #25221

103557064

103557064: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 103557064Liver Toxcicity · compound_name
MolClass ID: 25221
InChIKey: CZMRCDWAGMRECN-UGDNZRGBSA-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/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1
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.

sucrose#1274
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 Å²; 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.

Liver Toxcicity
Dataset #17 · 103557064