Molecule card · MolClass #11874

729

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

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 103234053Liver Toxcicity · compound_name
MolClass ID: 11874
InChIKey: JCQLYHFGKNRPGE-FCVZTGTOSA-N
Canonical SMILES: OCC2OC(OC1C(CO)OC(O)(CO)C1(O))C(O)C(O)C2(O)
Standard InChI: InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1
Stored Murcko scaffold: O1CCC(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.

OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O#155783

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: -3.706; 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.

BetaCell Transdifferentiation
Dataset #11 · 729
Liver Toxcicity
Dataset #17 · 103234053