Molecule card · MolClass #28825

49643626

49643626: 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: 49643626Antifungal Pump Inhibitors · compound_name
MolClass ID: 28825
InChIKey: GNWIRYWGLDZKRK-UHFFFAOYSA-N
Canonical SMILES: Oc1ccccc1C3NN=C(c2ccccc2)S3
Standard InChI: InChI=1S/C14H12N2OS/c17-12-9-5-4-8-11(12)14-16-15-13(18-14)10-6-2-1-3-7-10/h1-9,14,16-17H
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
14736891#28372
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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 256.324 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.075; 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 · 49643626