Molecule card · MolClass #33101

24784249

24784249: 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: 24784249Antifungal Pump Inhibitors · compound_name
MolClass ID: 33101
InChIKey: ZGGHFOKKLGJAIB-UHFFFAOYSA-N
Canonical SMILES: O=C(CF)NC(NC(Nc1ccccc1(O))=S)C(Cl)(Cl)Cl
Standard InChI: InChI=1S/C11H11Cl3FN3O2S/c12-11(13,14)9(17-8(20)5-15)18-10(21)16-6-3-1-2-4-7(6)19/h1-4,9,19H,5H2,(H,17,20)(H2,16,18,21)
Stored Murcko scaffold: c1ccccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.648 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.324; 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 · 24784249