Molecule card · MolClass #35392

4262372

4262372: 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: 4262372Antifungal Pump Inhibitors · compound_name
MolClass ID: 35392
InChIKey: YHOZDUYHFDONGD-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1ccc(cc1)CSc2nnc(N)s2
Standard InChI: InChI=1S/C12H13N3O2S2/c1-2-17-10(16)9-5-3-8(4-6-9)7-18-12-15-14-11(13)19-12/h3-6H,2,7H2,1H3,(H2,13,14)
Stored Murcko scaffold: n1nc(sc1)SCc2ccccc2

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.

1944148#17323
FC(F)(F)c1cccc(CSc2sc(S)nn2)c1#155000

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 131.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.035; 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 · 4262372