Molecule card · MolClass #28872

47194405

47194405: 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: 47194405Antifungal Pump Inhibitors · compound_name
MolClass ID: 28872
InChIKey: WPXFJZCEIDNZIQ-UHFFFAOYSA-N
Canonical SMILES: CCn2c3ccccc3(c1cc(C#N)c(N)nc12)
Standard InChI: InChI=1S/C14H12N4/c1-2-18-12-6-4-3-5-10(12)11-7-9(8-15)13(16)17-14(11)18/h3-7H,2H2,1H3,(H2,16,17)
Stored Murcko scaffold: n1cccc2c1[nH]c3ccccc32

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 236.272 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.368; 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 · 47194405