Molecule card · MolClass #26612
24826226
24826226: 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
- 24826226Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26612
- InChIKey
- ISYFAJIQYMVNDD-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2c(c1)cnnc2SCc4nc3ccccn3c4Br
- Standard InChI
- InChI=1S/C16H11BrN4S/c17-15-13(19-14-7-3-4-8-21(14)15)10-22-16-12-6-2-1-5-11(12)9-18-20-16/h1-9H,10H2
- Stored Murcko scaffold
- n1nc(SCc2nc3ccccn3c2)c4ccccc4c1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.256 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.28
- 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 · 24826226