Molecule card · MolClass #24167

HMDB05786

HMDB05786: 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: HMDB05786Metabolite Likeness · compound_name
MolClass ID: 24167
InChIKey: AATSUYYYTHJRJO-RZYARBFNSA-N
Canonical SMILES: Oc1cc(O)c2CC(O)C(Oc2(c1))C=3C=C(O)C(=O)c4c(C=3)cc(c(O)c4(O))C6Oc7cc(O)cc(O)c7(CC6(OC(=O)c5cc(O)c(O)c(O)c5))
Standard InChI: InChI=1S/C36H28O16/c37-15-6-20(39)17-10-25(44)34(50-26(17)8-15)13-1-12-2-19(30(45)33(48)29(12)32(47)24(43)3-13)35-28(11-18-21(40)7-16(38)9-27(18)51-35)52-36(49)14-4-22(41)31(46)23(42)5-14/h1-9,25,28,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t25-,28-,34-,35-/m1/s1
Stored Murcko scaffold: O([CH]c1ccccc1)C2Cc3ccccc3OC2c4ccc5[CH]C=CC(=Cc5c4)C6Oc7ccccc7CC6

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: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 11; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 284.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 716.599 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.027; 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 · HMDB05786