Structure of molecule 32266

Molecule card · MolClass #32266

26730959

26730959: 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
26730959Antifungal Pump Inhibitors · compound_name
MolClass ID
32266
InChIKey
SJUXVKVTYZZUIS-UHFFFAOYSA-N
Canonical SMILES
CC(=O)NNS(=O)(=O)c2ccc(c1cc(n(C)n1)C(F)(F)F)s2
Standard InChI
InChI=1S/C11H11F3N4O3S2/c1-6(19)15-17-23(20,21)10-4-3-8(22-10)7-5-9(11(12,13)14)18(2)16-7/h3-5,17H,1-2H3,(H,15,19)
Stored Murcko scaffold
n1[nH]ccc1-c2sccc2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
129.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
368.358 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.188
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 26730959