Molecule card · MolClass #34107
24785778
24785778: 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
- 24785778Antifungal Pump Inhibitors · compound_name24785778Mitochondrial Fusion · compound_name
- MolClass ID
- 34107
- InChIKey
- SJKLOZLQKAFAMJ-INIZCTEOSA-N
- Canonical SMILES
- Cc1cc(C)c(C)c(c1(C))S(=O)(=O)NC(C)C(=O)OCC2=CC(=O)N3C=C(C=CC3(=N2))Br
- Standard InChI
- InChI=1S/C22H24BrN3O5S/c1-12-8-13(2)15(4)21(14(12)3)32(29,30)25-16(5)22(28)31-11-18-9-20(27)26-10-17(23)6-7-19(26)24-18/h6-10,16,25H,11H2,1-5H3/t16-/m0/s1
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]C=C1CO[CH]CNSc3ccccc3
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.
- 22404782#37028
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 522.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.776
- 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 · 24785778
Mitochondrial Fusion
Dataset #19 · 24785778