Molecule card · MolClass #26076
22413977
22413977: 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
- 22413977Antifungal Pump Inhibitors · compound_name22413977Mitochondrial Fusion · compound_name
- MolClass ID
- 26076
- InChIKey
- OJKWWSCIPGARHQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N2c1ccccc1C3(O)(N=C(C)SC23)
- Standard InChI
- InChI=1S/C12H12N2O2S/c1-7-13-12(16)9-5-3-4-6-10(9)14(8(2)15)11(12)17-7/h3-6,11,16H,1-2H3
- Stored Murcko scaffold
- N1=CSC2[N]c3ccccc3C12
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.593
- 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 · 22413977
Mitochondrial Fusion
Dataset #19 · 22413977