Molecule card · MolClass #27762

22414366

22414366: 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: 22414366Antifungal Pump Inhibitors · compound_name
MolClass ID: 27762
InChIKey: LEJAQCBKHAZCAO-UHFFFAOYSA-N
Canonical SMILES: Cc1nn(c(O)c1(C))c2nc(cs2)c3cccc(c3)[N+](=O)[O-]
Standard InChI: InChI=1S/C14H12N4O3S/c1-8-9(2)16-17(13(8)19)14-15-12(7-22-14)10-4-3-5-11(6-10)18(20)21/h3-7,19H,1-2H3
Stored Murcko scaffold: n1cccn1-c2nc(cs2)-c3ccccc3

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.

829964#10665
1908158#16154
1909017#16973
24820108#28052
47194128#29134
17411475#40691
17411134#40694
24815007#47996

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.339; 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 · 22414366