Molecule card · MolClass #32261

24818011

24818011: 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: 24818011Antifungal Pump Inhibitors · compound_name
MolClass ID: 32261
InChIKey: HYWKDOLTWGBDBM-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(F))c2nc3ncnn3(cc2(C))
Standard InChI: InChI=1S/C13H11FN4O/c1-8-6-18-13(15-7-16-18)17-12(8)9-3-4-11(19-2)10(14)5-9/h3-7H,1-2H3
Stored Murcko scaffold: n1cnn2ccc(nc12)-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.

3124021#15381
1933651#16999
14741074#33454
22411916#34839
24821799#38665
24820394#45769
24820390#45995

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 52.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 258.252 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.013; 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 · 24818011