Molecule card · MolClass #26762

24821727

24821727: 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: 24821727Antifungal Pump Inhibitors · compound_name
MolClass ID: 26762
InChIKey: YPPJYLAKEAKYPC-UHFFFAOYSA-N
Canonical SMILES: Cc2cc3nccc(c1ccc(c(c1)[N+](=O)[O-])Cl)n3(n2)
Standard InChI: InChI=1S/C13H9ClN4O2/c1-8-6-13-15-5-4-11(17(13)16-8)9-2-3-10(14)12(7-9)18(19)20/h2-7H,1H3
Stored Murcko scaffold: n1ccc(-c2ccccc2)n3nccc13

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.

1911248#15252
49666389#27933
24819446#28429
24809874#29386
14723758#30045
26726547#33167
7964951#38918
26719706#38952
14722203#40251
7968866#40418
24821759#42235
24809885#42338
24821460#43767

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: 73.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 288.69 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.263; 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 · 24821727