Molecule card · MolClass #27488

46500162

46500162: 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: 46500162Antifungal Pump Inhibitors · compound_name
MolClass ID: 27488
InChIKey: DEYKUCHKQYGBRC-ONEGZZNKSA-N
Canonical SMILES: COCC=CC1=CC2=CC(=O)C(C)(O)C(=O)C2(=CO1)
Standard InChI: InChI=1S/C14H14O5/c1-14(17)12(15)7-9-6-10(4-3-5-18-2)19-8-11(9)13(14)16/h3-4,6-8,17H,5H2,1-2H3/b4-3+
Stored Murcko scaffold: O1C=CC2=C[CH]C[CH]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.

46501253#27682
46500242#31884

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 262.258 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.556; 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.

Antifungal Pump Inhibitors
Dataset #18 · 46500162