Molecule card · MolClass #24302

HMDB06904

HMDB06904: 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: HMDB06904Metabolite Likeness · compound_name
MolClass ID: 24302
InChIKey: NKLHEMWEQJCPPF-YYYLUSCNSA-M
Canonical SMILES: CC1=C5N=C(C=C4N=C(C(C)=C3C(CCC(O)=O)C(C)(CC(N)=O)C(C)(C2N=C1C(C)(CCC(O)=O)C2(CC(O)=O))N3[Co])C(C)(CC(N)=O)C4(CCC(O)=O))C(C)(C)C5(CCC(O)=O)
Standard InChI: InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/t23-,24-,25-,26+,40?,42-,43+,44+,45+;/m1./s1
Stored Murcko scaffold: N1=C2C=C3N=C(C=C4NC(CC4)C5N=C(C=C1CC2)CC5)CC3

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: 18; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 313 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 936.934 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.106; 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 · HMDB06904