Molecule card · MolClass #32247

26728706

26728706: 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: 26728706Antifungal Pump Inhibitors · compound_name
MolClass ID: 32247
InChIKey: PWZCIYGPEDOXIC-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(nc2c(c(nn12)C(C)(C)C)Cl)C(F)(F)F
Standard InChI: InChI=1S/C12H13ClF3N3/c1-6-5-7(12(14,15)16)17-10-8(13)9(11(2,3)4)18-19(6)10/h5H,1-4H3
Stored Murcko scaffold: n1cccn2nccc12

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.

26033#11217
1933694#14764
2062818#14884
1950452#14965
3027311#15320
1911889#15346
1911335#15737
24804268#26127
24792298#27163
24790985#27388
24824579#27818
24820572#28096
846578#28999
14737753#29810
4240865#31545
14739322#32837
24821340#33263
4257960#35850
24830278#35935
24821168#35945

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 30.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 291.7 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.373; 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 · 26728706