Molecule card · MolClass #24326

HMDB00887

HMDB00887: 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: HMDB00887Metabolite Likeness · compound_name
MolClass ID: 24326
InChIKey: PRFMATRBBQRQBM-UJJXFSCMSA-L
Canonical SMILES: C=CC2=C(C)c1cc5[[nH]-]c(cc4nc(cc3[[nH]-]c(cc2(n1))c(C)c3(CCC(O)=O))C(CCC(O)=O)=C4(C))c(C)c5(C=C)
Standard InChI: InChI=1S/C34H34N4O4/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)/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
Stored Murcko scaffold: n1c2C=Cc1cc3[n-]c(cc3)cc4nc(C=C4)cc5[n-]c(cc5)c2

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: 6; 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: 100.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 560.644 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.97; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Metabolite Likeness
Dataset #15 · HMDB00887