Molecule card · MolClass #28117
24811529
24811529: 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
- 24811529Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28117
- InChIKey
- QSOMQODMIIEZAZ-REZTVBANSA-N
- Canonical SMILES
- CN(N=Cc1cc(cs1)Br)c2cnc3ccccc3(n2)
- Standard InChI
- InChI=1S/C14H11BrN4S/c1-19(17-7-11-6-10(15)9-20-11)14-8-16-12-4-2-3-5-13(12)18-14/h2-9H,1H3/b17-7+
- Stored Murcko scaffold
- N(=Cc1sccc1)Nc2nc3ccccc3nc2
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
- 4
- 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
- 69.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.234 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.229
- 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 · 24811529