Molecule card · MolClass #24197

HMDB06327

HMDB06327: 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: HMDB06327Metabolite Likeness · compound_name
MolClass ID: 24197
InChIKey: RZFHLOLGZPDCHJ-XZXLULOTSA-N
Canonical SMILES: CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)(CCc2c(C)c(O)c(C)c(C)c2(O1))
Standard InChI: InChI=1S/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/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
103770687#25126
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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.66 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.65; 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.

Metabolite Likeness
Dataset #15 · HMDB06327