Molecule card · MolClass #29125

14727856

14727856: 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: 14727856Antifungal Pump Inhibitors · compound_name
MolClass ID: 29125
InChIKey: VWHDBTQMWUGSBH-UHFFFAOYSA-M
Canonical SMILES: CCCCC([O-])=NS(=O)(=O)c1ccc(cc1)N=NN(C)C
Standard InChI: InChI=1S/C13H20N4O3S/c1-4-5-6-13(18)15-21(19,20)12-9-7-11(8-10-12)14-16-17(2)3/h7-10H,4-6H2,1-3H3,(H,15,18)/p-1
Stored Murcko scaffold: c1ccccc1

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.382 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.88; 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 · 14727856