Molecule card · MolClass #28273
24819220
24819220: 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
- 24819220Antifungal Pump Inhibitors · compound_name24819220Mitochondrial Fusion · compound_name
- MolClass ID
- 28273
- InChIKey
- KNIXJZNCPRUZPY-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nn(c(O)c2(N=Nc1cccc(c1)C(F)(F)F))C3=NCCS3
- Standard InChI
- InChI=1S/C14H12F3N5OS/c1-8-11(12(23)22(21-8)13-18-5-6-24-13)20-19-10-4-2-3-9(7-10)14(15,16)17/h2-4,7,23H,5-6H2,1H3
- Stored Murcko scaffold
- N(=Nc1ccccc1)c2cnn(c2)C3=NCCS3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.551
- 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 · 24819220
Mitochondrial Fusion
Dataset #19 · 24819220