Molecule card · MolClass #28167

49723086

49723086: 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: 49723086Antifungal Pump Inhibitors · compound_name
MolClass ID: 28167
InChIKey: GYIWDYRRVHWRII-UHFFFAOYSA-N
Canonical SMILES: CC2CCCC(NS(=O)(=O)c1cc(cnc1(N))Br)C2(C)
Standard InChI: InChI=1S/C13H20BrN3O2S/c1-8-4-3-5-11(9(8)2)17-20(18,19)12-6-10(14)7-16-13(12)15/h6-9,11,17H,3-5H2,1-2H3,(H2,15,16)
Stored Murcko scaffold: n1cccc(SNC2CCCCC2)c1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.287 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.819; 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 · 49723086