Molecule card · MolClass #30012

843296

843296: 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: 843296Antifungal Pump Inhibitors · compound_name
MolClass ID: 30012
InChIKey: JPUBULYKYBDHCZ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CC(=O)CSc1nc(C)cc(C)c1(C#N)
Standard InChI: InChI=1S/C13H14N2O3S/c1-8-4-9(2)15-13(11(8)6-14)19-7-10(16)5-12(17)18-3/h4H,5,7H2,1-3H3
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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 278.328 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.56; 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 · 843296