Molecule card · MolClass #30623
4243460
4243460: 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
- 4243460Antifungal Pump Inhibitors · compound_name4243460Mitochondrial Fusion · compound_name
- MolClass ID
- 30623
- InChIKey
- SPCCIRLKZJJUFG-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)Nc1ccc(C)c2nsnc12
- Standard InChI
- InChI=1S/C9H9N3O2S/c1-5-3-4-6(10-9(13)14-2)8-7(5)11-15-12-8/h3-4H,1-2H3,(H,10,13)
- Stored Murcko scaffold
- n1snc2ccccc12
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.
- 235760-37-9#6437
- 1043570#11592
- 856611#27928
- 856764#28998
- 24785143#32115
- 17407909#41314
- 7972499#46437
- Cc1ccc(c2nsnc12)S(=O)(=O)NCC(O)=O#150917
- CN(C)CC(C)(C)CNS(=O)(=O)c1cccc2nsnc21#150976
- [O-][N+](=O)c1ccc2nsnc2c1#154703
- FC(F)(F)c1cc(Cl)c2nsnc2c1#154704
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 223.253 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.86
- 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 · 4243460
Mitochondrial Fusion
Dataset #19 · 4243460