Molecule card · MolClass #25060

124968540

124968540: 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: 124968540Liver Toxcicity · compound_name
MolClass ID: 25060
InChIKey: KXKPYJOVDUMHGS-UHFFFAOYSA-N
Canonical SMILES: CC(=O)NC2C(O)OC(OS(=O)(=O)O)C(O)C2(OC1OC(C(=O)O)C(O)C(O)C1(O))
Standard InChI: InChI=1S/C13H21NO15S/c1-2(15)14-3-8(7(19)13(28-11(3)22)29-30(23,24)25)26-12-6(18)4(16)5(17)9(27-12)10(20)21/h3-9,11-13,16-19,22H,1H3,(H,14,15)(H,20,21)(H,23,24,25)
Stored Murcko scaffold: O1CCC(OC2OCCCC2)CC1

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: 16; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 267.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.37 g/mol; CDK 2.12 · 2026-08-19
XLogP: -4.457; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Liver Toxcicity
Dataset #17 · 124968540