Structure of molecule 24206

Molecule card · MolClass #24206

HMDB03330

HMDB03330: 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
HMDB03330Metabolite Likeness · compound_name
MolClass ID
24206
InChIKey
WGEHFMYJRABSLP-UJJXFSCMSA-N
Canonical SMILES
OOC(=O)CCC=2c1cc5[nH]c(cc4nc(cc3[nH]c(cc(n1)C=2(CC(O)=O))c(CC(O)=O)c3(CCC(O)=O))C(CC(O)=O)=C4(CCC(O)=O))c(CC(O)=O)c5(CCC(O)=O)
Standard InChI
InChI=1S/C40H36N4O17/c45-33(46)5-1-17-21(9-36(51)52)29-14-27-18(2-6-34(47)48)22(10-37(53)54)30(43-27)15-28-19(3-7-35(49)50)23(11-38(55)56)31(44-28)16-32-24(12-39(57)58)20(4-8-40(59)61-60)26(42-32)13-25(17)41-29/h13-16,60H,1-12H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
Stored Murcko scaffold
n1c2C=Cc1cc3ccc(cc4nc(C=C4)cc5ccc(c2)[nH]5)[nH]3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
19
CDK 2.12 · 2026-08-19
Hydrogen bond donors
10
CDK 2.12 · 2026-08-19
Rotatable bonds
21
CDK 2.12 · 2026-08-19
Topological polar surface area
364.99 Ų
CDK 2.12 · 2026-08-19
Molecular weight
846.748 g/mol
CDK 2.12 · 2026-08-19
XLogP
-0.835
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 · HMDB03330