Molecule card · MolClass #33761
24830013
24830013: 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
- 24830013Antifungal Pump Inhibitors · compound_name24830013Mitochondrial Fusion · compound_name
- MolClass ID
- 33761
- InChIKey
- VYEUJWGDBFWNAJ-YKKFEDRASA-N
- Canonical SMILES
- CN=C2N(N=C(C)c1cccnc1)C(=CS2)c3ccccc3(F)
- Standard InChI
- InChI=1S/C17H15FN4S/c1-12(13-6-5-9-20-10-13)21-22-16(11-23-17(22)19-2)14-7-3-4-8-15(14)18/h3-11H,1-2H3/b19-17-,21-12+
- Stored Murcko scaffold
- n1cccc(c1)C=NN2[CH]SC=C2c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.183
- 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 · 24830013
Mitochondrial Fusion
Dataset #19 · 24830013