Molecule card · MolClass #33510

26727313

26727313: 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: 26727313Antifungal Pump Inhibitors · compound_name
MolClass ID: 33510
InChIKey: SFVBDRXPTIYGLR-UHFFFAOYSA-N
Canonical SMILES: C#CCSc1nc(C)cc(C(=O)OCC)c1(C#N)
Standard InChI: InChI=1S/C13H12N2O2S/c1-4-6-18-12-11(8-14)10(7-9(3)15-12)13(16)17-5-2/h1,7H,5-6H2,2-3H3
Stored Murcko scaffold: n1ccccc1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 260.313 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.001; 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 · 26727313