Molecule card · MolClass #25951
24837249
24837249: 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
- 24837249Antifungal Pump Inhibitors · compound_name24837249Mitochondrial Fusion · compound_name
- MolClass ID
- 25951
- InChIKey
- UOWFXMAQUZQNHW-UHFFFAOYSA-O
- Canonical SMILES
- C=CC[n+]2c(C)csc2(Nc1cccc(c1)Br)
- Standard InChI
- InChI=1S/C13H13BrN2S/c1-3-7-16-10(2)9-17-13(16)15-12-6-4-5-11(14)8-12/h3-6,8-9H,1,7H2,2H3/p+1
- Stored Murcko scaffold
- s1cc[nH+]c1Nc2ccccc2
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.
- 14744428#26001
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.234 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.381
- 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 · 24837249
Mitochondrial Fusion
Dataset #19 · 24837249