Molecule card · MolClass #34963

17515978

17515978: 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: 17515978Antifungal Pump Inhibitors · compound_name
MolClass ID: 34963
InChIKey: JGQIBRHYTQIOBI-UHFFFAOYSA-N
Canonical SMILES: CN(CC(=O)Nc1cccc(c1)Br)Cc2ccc(cc2)SC
Standard InChI: InChI=1S/C17H19BrN2OS/c1-20(11-13-6-8-16(22-2)9-7-13)12-17(21)19-15-5-3-4-14(18)10-15/h3-10H,11-12H2,1-2H3,(H,19,21)
Stored Murcko scaffold: c1ccc(cc1)N[CH]CNCc2ccccc2

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.

24835130#48931
22409508#50038
22409488#50039
17515952#50343

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.316 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.051; 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 · 17515978