Molecule card · MolClass #28372

14736891

14736891: 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: 14736891Antifungal Pump Inhibitors · compound_name
MolClass ID: 28372
InChIKey: WYXCCDJTQMMJFW-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1C3NN=C(c2ccccc2(O))S3)[N+](=O)[O-]
Standard InChI: InChI=1S/C15H13N3O4S/c1-22-13-7-6-9(18(20)21)8-11(13)15-17-16-14(23-15)10-4-2-3-5-12(10)19/h2-8,15,17,19H,1H3
Stored Murcko scaffold: N=1NC(SC1c2ccccc2)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.

2-(4-ethoxyphenyl)-5-phenyl-2,3-dihydro-1,3,4-thiadiazole#2392
49643626#28825
24780937#36614

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 331.348 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.882; 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 · 14736891