Molecule card · MolClass #26528
26660395
26660395: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 26660395Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26528
- InChIKey
- GZPUQFPVFSDDMB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C[N+]=2CCN1C(=CSC1=2)c3ccccc3)c4ccc(cc4)Br
- Standard InChI
- InChI=1S/C19H16BrN2OS/c20-16-8-6-15(7-9-16)18(23)12-21-10-11-22-17(13-24-19(21)22)14-4-2-1-3-5-14/h1-9,13H,10-12H2/q+1
- Stored Murcko scaffold
- S1C=C(c2ccccc2)N3C1=[N+](C[CH]c4ccccc4)CC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.86
- 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.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 26660395