Molecule card · MolClass #24298

HMDB01162

HMDB01162: 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: HMDB01162Metabolite Likeness · compound_name
MolClass ID: 24298
InChIKey: FRKORVCRVCLRBA-KVGORYHISA-J
Canonical SMILES: C=CC1=C(C)c2cc8c(C(O)CCC=C(C)CCC=C(C)CCC=C(C)C)c(C)c7cc3C(C)=C(CCC(=O)[O-])c4cc6c(CCC(=O)[O-])c(C)c5cc1[n+]2[Fe+2]([n+]34)([N-]56)[N-]78
Standard InChI: InChI=1S/C49H60N4O5.Fe/c1-10-35-31(6)40-26-45-49(46(54)19-13-18-30(5)17-12-16-29(4)15-11-14-28(2)3)34(9)41(53-45)24-38-32(7)36(20-22-47(55)56)43(51-38)27-44-37(21-23-48(57)58)33(8)39(52-44)25-42(35)50-40;/h10,14,16,18,24-27,46,54H,1,11-13,15,17,19-23H2,2-9H3,(H4,50,51,52,53,55,56,57,58);/q;+4/p-4/b29-16+,30-18+,38-24-,39-25-,40-26-,41-24-,42-25-,43-27-,44-27-,45-26-;
Stored Murcko scaffold: C1=Cc2cc3ccc4cc5C=Cc6cc7ccc8cc1[n+]2[Fe+2]([n+]65)([N-]87)[N-]34

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 836.84 g/mol; CDK 2.12 · 2026-08-19
XLogP: 10.59; 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 · HMDB01162