Molecule card · MolClass #26418
847976
847976: 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
- 847976Antifungal Pump Inhibitors · compound_name847976Mitochondrial Fusion · compound_name
- MolClass ID
- 26418
- InChIKey
- ODDDHRGSBSSZJW-UHFFFAOYSA-N
- Canonical SMILES
- CCOc3c(ccc2c1c(O)ncnc1sc23)Br
- Standard InChI
- InChI=1S/C12H9BrN2O2S/c1-2-17-9-7(13)4-3-6-8-11(16)14-5-15-12(8)18-10(6)9/h3-5H,2H2,1H3,(H,14,15,16)
- Stored Murcko scaffold
- n1cnc2sc3ccccc3c2c1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.182 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.389
- 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 · 847976
Mitochondrial Fusion
Dataset #19 · 847976