Molecule card · MolClass #24304

HMDB05772

HMDB05772: 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: HMDB05772Metabolite Likeness · compound_name
MolClass ID: 24304
InChIKey: WUUNPBLZLWVARQ-QAETUUGQSA-N
Canonical SMILES: NCCCCC(NC(=O)C2CCCN2(C(=O)C1CCCN1))C(=O)NC(CCCNC(N)=N)C(O)=O
Standard InChI: InChI=1S/C22H40N8O5/c23-10-2-1-6-14(18(31)29-16(21(34)35)8-4-12-27-22(24)25)28-19(32)17-9-5-13-30(17)20(33)15-7-3-11-26-15/h14-17,26H,1-13,23H2,(H,28,32)(H,29,31)(H,34,35)(H4,24,25,27)/t14-,15-,16-,17-/m0/s1
Stored Murcko scaffold: [CH](N1CCCC1)C2NCCC2

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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 215.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 496.604 g/mol; CDK 2.12 · 2026-08-19
XLogP: -3.257; 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 · HMDB05772