Molecule card · MolClass #31285

24820168

24820168: 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: 24820168Antifungal Pump Inhibitors · compound_name
MolClass ID: 31285
InChIKey: RZSZYLKBQMPHKO-UHFFFAOYSA-N
Canonical SMILES: CC(=O)C1=NN(C(=O)N(C)C1(=O))c2ccc(F)cc2(F)
Standard InChI: InChI=1S/C12H9F2N3O3/c1-6(18)10-11(19)16(2)12(20)17(15-10)9-4-3-7(13)5-8(9)14/h3-5H,1-2H3
Stored Murcko scaffold: [N]1[CH]C=NN([CH]1)c2ccccc2

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.

26728369#28902
14730310#30929
14730308#41463
14730309#42736

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 281.215 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.261; 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 · 24820168