Molecule card · MolClass #28902

26728369

26728369: 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: 26728369Antifungal Pump Inhibitors · compound_name
MolClass ID: 28902
InChIKey: POLPNVYMXRHQJK-UHFFFAOYSA-N
Canonical SMILES: CCCN1C(=O)C(=NN(C1(=O))c2cccc(c2)C(F)(F)F)C(=N)NO
Standard InChI: InChI=1S/C14H14F3N5O3/c1-2-6-21-12(23)10(11(18)20-25)19-22(13(21)24)9-5-3-4-8(7-9)14(15,16)17/h3-5,7,25H,2,6H2,1H3,(H2,18,20)
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.

14730310#30929
24820168#31285
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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.288 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.938; 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 · 26728369