Molecule card · MolClass #35140

17432138

17432138: 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: 17432138Antifungal Pump Inhibitors · compound_name
MolClass ID: 35140
InChIKey: RKFMSVAVRCLQON-XDHOZWIPSA-N
Canonical SMILES: CC(=NNC(=O)CSCc1ccccc1Br)c2cccc(c2)[N+](=O)[O-]
Standard InChI: InChI=1S/C17H16BrN3O3S/c1-12(13-6-4-7-15(9-13)21(23)24)19-20-17(22)11-25-10-14-5-2-3-8-16(14)18/h2-9H,10-11H2,1H3,(H,20,22)/b19-12+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]CSCc2ccccc2

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.

1918143#13122
1918177#13125
FC(F)(F)c1cccc(C=NNC(=O)CSCc2ccccc2)c1#153471

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.297 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.101; 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 · 17432138