Molecule card · MolClass #24041

HMDB02114

HMDB02114: 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: HMDB02114Metabolite Likeness · compound_name
MolClass ID: 24041
InChIKey: PREBVFJICNPEKM-YDWXAUTNSA-N
Canonical SMILES: Oc1ccc(cc1)C=CC(=O)CC(=O)C=Cc2ccc(O)cc2
Standard InChI: InChI=1S/C19H16O4/c20-16-7-1-14(2-8-16)5-11-18(22)13-19(23)12-6-15-3-9-17(21)10-4-15/h1-12,20-21H,13H2/b11-5+,12-6+
Stored Murcko scaffold: c1ccc(cc1)C=C[CH]C[CH]C=Cc2ccccc2

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.

458-37-7#2889
458-37-7#8716
3001893#11962

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 308.329 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.391; 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 · HMDB02114