Structure of molecule 24090

Molecule card · MolClass #24090

HMDB03173

HMDB03173: 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
HMDB03173Metabolite Likeness · compound_name
MolClass ID
24090
InChIKey
AFOLOMGWVXKIQL-UHFFFAOYSA-O
Canonical SMILES
COc1cc(cc(O)c1(O))c2[o+]c3cc(O)cc(O)c3(cc2(O))
Standard InChI
InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1
Stored Murcko scaffold
[o+]1c2ccccc2ccc1-c3ccccc3

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
110.38 Ų
CDK 2.12 · 2026-08-19
Molecular weight
317.271 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.372
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 · HMDB03173