Molecule card · MolClass #25126

103770687

103770687: 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: 103770687Liver Toxcicity · compound_name
MolClass ID: 25126
InChIKey: ZAKOWWREFLAJOT-LWPQGVMLSA-N
Canonical SMILES: CC(C)CCCC(C)CCCC(C)CCCC1(C)(CCc2c(C)c(OC(C)=O)c(C)c(C)c2(O1))
Standard InChI: InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23+,31-/m0/s1
Stored Murcko scaffold: O1c2ccccc2CCC1

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.

Tocopherol (R,S)#1612
Trolox#1729
.#2192
58-95-7#2591
59-02-9#6113
86247-86-1#7282
81486-22-8#8496
4345-03-3#8914
HMDB02902#24081
HMDB06327#24197
103282296#25331
81066549#27660

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 35.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.744 g/mol; CDK 2.12 · 2026-08-19
XLogP: 11.622; 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 · 103770687