Molecule card · MolClass #32962

24797089

24797089: 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: 24797089Antifungal Pump Inhibitors · compound_name
MolClass ID: 32962
InChIKey: QTQVPQBTHHKSGL-MLPAPPSSSA-N
Canonical SMILES: CC(=O)OCc1c(C)cc(C)c(C=C(C#N)C(N)=O)c1(C)
Standard InChI: InChI=1S/C16H18N2O3/c1-9-5-10(2)15(8-21-12(4)19)11(3)14(9)6-13(7-17)16(18)20/h5-6H,8H2,1-4H3,(H2,18,20)/b13-6-
Stored Murcko scaffold: c1ccccc1

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.

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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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 286.326 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.062; 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 · 24797089