Molecule card · MolClass #33588
7967222
7967222: 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
- 7967222Antifungal Pump Inhibitors · compound_name7967222Mitochondrial Fusion · compound_name
- MolClass ID
- 33588
- InChIKey
- JFZYLLWDGJSRLQ-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)CN2C(=O)CSc1nc(C)cc(C)c12
- Standard InChI
- InChI=1S/C12H15N3O2S/c1-7-4-8(2)14-12-11(7)15(5-9(16)13-3)10(17)6-18-12/h4H,5-6H2,1-3H3,(H,13,16)
- Stored Murcko scaffold
- n1cccc2[N][CH]CSc12
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.
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
- 87.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 265.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.093
- 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 · 7967222
Mitochondrial Fusion
Dataset #19 · 7967222