Molecule card · MolClass #32373

24794923

24794923: 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: 24794923Antifungal Pump Inhibitors · compound_name
MolClass ID: 32373
InChIKey: DYYFSIIUWVSNMG-UHFFFAOYSA-N
Canonical SMILES: O=C1CC(NC(=O)C(F)(F)F)=NN1c2ccccc2
Standard InChI: InChI=1S/C11H8F3N3O2/c12-11(13,14)10(19)15-8-6-9(18)17(16-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,15,16,19)
Stored Murcko scaffold: N1=CC[CH]N1c2ccccc2

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.

89-25-8#6146
24801137#33558
17432601#37452
24806192#38220
17414213#38536
17505215#40545
24811437#46196
24806548#46314
CC(C)(C)C1CC(=O)N(N=1)c1ccccc1#154280
CC1CC(=O)N(N=1)c1cccc(c1)S(N)(=O)=O#154760

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 271.196 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.579; 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 · 24794923