Molecule card · MolClass #28998
856764
856764: 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
- 856764Antifungal Pump Inhibitors · compound_name856764Mitochondrial Fusion · compound_name
- MolClass ID
- 28998
- InChIKey
- ZIGWXPPBJHAPGN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)COc2cccc1nsnc12
- Standard InChI
- InChI=1S/C8H6N2O3S/c11-7(12)4-13-6-3-1-2-5-8(6)10-14-9-5/h1-3H,4H2,(H,11,12)
- 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
- 4243460#30623
- 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
- 4
- 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
- 100.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.211 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.598
- 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 · 856764
Mitochondrial Fusion
Dataset #19 · 856764