Molecule card · MolClass #30584

49679097

49679097: 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: 49679097Antifungal Pump Inhibitors · compound_name
MolClass ID: 30584
InChIKey: GAZPNJRIGPWEQC-UHFFFAOYSA-N
Canonical SMILES: OCc2cnc(n2(CCOc1cccc(c1)C(F)(F)F))S
Standard InChI: InChI=1S/C13H13F3N2O2S/c14-13(15,16)9-2-1-3-11(6-9)20-5-4-18-10(8-19)7-17-12(18)21/h1-3,6-7,19H,4-5,8H2,(H,17,21)
Stored Murcko scaffold: n1ccn(c1)CCOc2ccccc2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 318.316 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.505; 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 · 49679097