Molecule card · MolClass #25351

123096868

123096868: 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: 123096868Liver Toxcicity · compound_name
MolClass ID: 25351
InChIKey: ACTOXUHEUCPTEW-RKGFFSFASA-N
Canonical SMILES: COC4C(O)CC(=O)OC(C)CC=CC=CC(OC1CCC(C(C)O1)N(C)C)C(C)CC(CC=O)C4(OC3OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(C3(O))N(C)C)
Standard InChI: InChI=1S/C43H74N2O14/c1-24-21-29(19-20-46)39(59-42-37(49)36(45(9)10)38(27(4)56-42)58-35-23-43(6,51)41(50)28(5)55-35)40(52-11)31(47)22-33(48)53-25(2)15-13-12-14-16-32(24)57-34-18-17-30(44(7)8)26(3)54-34/h12-14,16,20,24-32,34-42,47,49-51H,15,17-19,21-23H2,1-11H3/b13-12+,16-14+/t24-,25-,26-,27-,28+,29+,30+,31-,32?,34+,35+,36-,37-,38-,39+,40+,41+,42-,43-/m1/s1
Stored Murcko scaffold: O1[CH]CCCC(OC2OCC(OC3OCCCC3)CC2)CCCC(OC4OCCCC4)C=CC=CCC1

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: 16; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 195.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 843.054 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.929; 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 · 123096868