Molecule card · MolClass #32095

24822370

24822370: 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: 24822370Antifungal Pump Inhibitors · compound_name
MolClass ID: 32095
InChIKey: XKVNQGCOWOVCOI-UHFFFAOYSA-N
Canonical SMILES: NC(=NOC(=O)CCC(=O)O)c1ncc(cc1Cl)C(F)(F)F
Standard InChI: InChI=1S/C11H9ClF3N3O4/c12-6-3-5(11(13,14)15)4-17-9(6)10(16)18-22-8(21)2-1-7(19)20/h3-4H,1-2H2,(H2,16,18)(H,19,20)
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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 339.655 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.688; CDK 2.12 · 2026-08-19

Saved model predictions

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 24822370