Molecule card · MolClass #33448
4256194
4256194: 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
- 4256194Antifungal Pump Inhibitors · compound_name4256194Mitochondrial Fusion · compound_name
- MolClass ID
- 33448
- InChIKey
- BOLXNUKGWDVNGT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc3c(c1)Cc2c3(nc(NC(C)=O)s2)
- Standard InChI
- InChI=1S/C13H12N2O2S/c1-7(16)14-13-15-12-10-4-3-9(17-2)5-8(10)6-11(12)18-13/h3-5H,6H2,1-2H3,(H,14,15,16)
- Stored Murcko scaffold
- n1csc2c1-c3ccccc3C2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.385
- 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 · 4256194
Mitochondrial Fusion
Dataset #19 · 4256194