Molecule card · MolClass #26375
22413296
22413296: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22413296Antifungal Pump Inhibitors · compound_name22413296Mitochondrial Fusion · compound_name
- MolClass ID
- 26375
- InChIKey
- WYGODNXYKSGHKL-UHFFFAOYSA-N
- Canonical SMILES
- CCCC1=NSC2=NCC(=NN12)c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C13H13BrN4S/c1-2-3-12-17-19-13-15-8-11(16-18(12)13)9-4-6-10(14)7-5-9/h4-7H,2-3,8H2,1H3
- Stored Murcko scaffold
- N=1SC2=NCC(=NN2C1)c3ccccc3
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.
- 22413610#35827
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
- 65.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.239 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.668
- 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 · 22413296
Mitochondrial Fusion
Dataset #19 · 22413296