Molecule card · MolClass #25931

47194396

47194396: 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: 47194396Antifungal Pump Inhibitors · compound_name
MolClass ID: 25931
InChIKey: WOIREZURVFATEB-UHFFFAOYSA-N
Canonical SMILES: CCCCn1cc[n+](c1)c3nc2c(cccc2[N+](=O)[O-])n3(C)
Standard InChI: InChI=1S/C15H18N5O2/c1-3-4-8-18-9-10-19(11-18)15-16-14-12(17(15)2)6-5-7-13(14)20(21)22/h5-7,9-11H,3-4,8H2,1-2H3/q+1
Stored Murcko scaffold: n1c2ccccc2[nH]c1-[n+]3cc[nH]c3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 300.336 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.969; 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 · 47194396