Molecule card · MolClass #30051

17402295

17402295: 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: 17402295Antifungal Pump Inhibitors · compound_name
MolClass ID: 30051
InChIKey: IWXQQTQLGFZTKF-WTKPLQERSA-N
Canonical SMILES: CCOC(=O)C(O)=Cc1ncc(cc1Cl)C(F)(F)F
Standard InChI: InChI=1S/C11H9ClF3NO3/c1-2-19-10(18)9(17)4-8-7(12)3-6(5-16-8)11(13,14)15/h3-5,17H,2H2,1H3/b9-4-
Stored Murcko scaffold: n1ccccc1

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: 4; 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: 59.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.643 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.956; 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 · 17402295