Molecule card · MolClass #24312

HMDB03178

HMDB03178: 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: HMDB03178Metabolite Likeness · compound_name
MolClass ID: 24312
InChIKey: XJRLKTPKUVLTKG-RGGAHWMASA-L
Canonical SMILES: C=CC1=C(C)c2cc8C(C=C)=C(C)c7cc3c(C)c(CCC(O)=O)c4cc6c(CCC(O)=O)c(C)c5cc1[n+]2[Fe+2](n34)(n56)[n+]78
Standard InChI: InChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+6/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
Stored Murcko scaffold: c1cc2cc3C=Cc4cc5C=Cc6cc7ccc8cc1n2[Fe+2](n87)([n+]34)[n+]65

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 616.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.466; 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 · HMDB03178