Molecule card · MolClass #25205

103579460

103579460: 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: 103579460Liver Toxcicity · compound_name
MolClass ID: 25205
InChIKey: QUQPHWDTPGMPEX-QJBIFVCTSA-N
Canonical SMILES: COc1ccc(cc1(O))C2CC(=O)c3c(O)cc(cc3(O2))OC5OC(COC4OC(C)C(O)C(O)C4(O))C(O)C(O)C5(O)
Standard InChI: InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
Stored Murcko scaffold: O(c1ccc2[CH]CC(Oc2c1)c3ccccc3)C4OC(COC5OCCCC5)CCC4

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.

520-26-3#3380
520-26-3#8933
COc1ccc(cc1O)C1CC(=O)c2c(OC)cc(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)cc2O1#152058

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; 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: 234.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 610.562 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.464; 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 · 103579460