Molecule card · MolClass #25051

124973751

124973751: 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: 124973751Liver Toxcicity · compound_name
MolClass ID: 25051
InChIKey: GAOZTHIDHYLHMS-QPJULDDXSA-M
Canonical SMILES: CCC1(CCC(O1)C3(C)(CCC2(CC(O)C(C)C(O2)C(C)C(OC)C(C)C(=O)[O-])O3))C4OC(CC4(C))C5OC(O)(CO)C(C)CC5(C)
Standard InChI: InChI=1S/C36H62O11/c1-10-34(31-20(3)16-26(43-31)28-19(2)15-21(4)36(41,18-37)46-28)12-11-27(44-34)33(8)13-14-35(47-33)17-25(38)22(5)30(45-35)23(6)29(42-9)24(7)32(39)40/h19-31,37-38,41H,10-18H2,1-9H3,(H,39,40)/p-1/t19-,20-,21+,22+,23-,24?,25-,26+,27+,28-,29+,30-,31+,33-,34-,35+,36-/m0/s1
Stored Murcko scaffold: O1CCCCC1C2OC(CC2)C3OC(CC3)C4OC5(OCCCC5)CC4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 669.864 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.887; 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 · 124973751