Molecule card · MolClass #26746

26726607

26726607: 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: 26726607Antifungal Pump Inhibitors · compound_name
MolClass ID: 26746
InChIKey: OLNINIGAUBHFRQ-UHFFFAOYSA-N
Canonical SMILES: CC(C)S(=O)(=O)c1csc(C(=O)NN)c1n2cccc2
Standard InChI: InChI=1S/C12H15N3O3S2/c1-8(2)20(17,18)9-7-19-11(12(16)14-13)10(9)15-5-3-4-6-15/h3-8H,13H2,1-2H3,(H,14,16)
Stored Murcko scaffold: s1ccc(c1)-n2cccc2

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.

1911507#15154
1910526#16473
17402563#26052
24818450#26284
17411074#26703
24818206#36802
24822374#39646
17402632#43591

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.398 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.614; 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 · 26726607