Molecule card · MolClass #24300

HMDB06692

HMDB06692: 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: HMDB06692Metabolite Likeness · compound_name
MolClass ID: 24300
InChIKey: IESOVNOGVZBLMG-MTEFBGAJSA-N
Canonical SMILES: CC(=O)NC4C(O)CC(OC(CO)C(O)C1OC(CC(O)C1(NC(C)=O))(OC3C(O)C(CO)OC(OC2C(O)C(O)C(O)OC2(CO))C3(O))C(=O)O)(OC4(C(O)C(O)CO))C(=O)O
Standard InChI: InChI=1S/C34H56N2O27/c1-9(41)35-17-11(43)3-33(31(53)54,61-26(17)19(46)13(45)5-37)60-15(7-39)21(48)27-18(36-10(2)42)12(44)4-34(62-27,32(55)56)63-28-20(47)14(6-38)58-30(24(28)51)59-25-16(8-40)57-29(52)23(50)22(25)49/h11-30,37-40,43-52H,3-8H2,1-2H3,(H,35,41)(H,36,42)(H,53,54)(H,55,56)/t11-,12-,13+,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27+,28-,29?,30-,33+,34-/m0/s1
Stored Murcko scaffold: O1CCCC(OC2OCCC(OC3OC(CCOC4OCCCC4)CCC3)C2)C1

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: 29; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 18; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 480.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 924.807 g/mol; CDK 2.12 · 2026-08-19
XLogP: -9.535; 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 · HMDB06692