Molecule card · MolClass #34839

22411916

22411916: 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: 22411916Antifungal Pump Inhibitors · compound_name
MolClass ID: 34839
InChIKey: GAPXXIHQOMSIJO-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)NC(=O)c1nc2nc(cc(n2(n1))C(F)(F)F)c3ccccc3
Standard InChI: InChI=1S/C17H16F3N5O/c1-16(2,3)23-14(26)13-22-15-21-11(10-7-5-4-6-8-10)9-12(17(18,19)20)25(15)24-13/h4-9H,1-3H3,(H,23,26)
Stored Murcko scaffold: n1cnn2ccc(nc12)-c3ccccc3

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.

3124021#15381
1933651#16999
24818011#32261
14741074#33454
24821799#38665
24820394#45769
24820390#45995

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: 72.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.338 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.754; 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 · 22411916