Molecule card · MolClass #30740
4243615
4243615: 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
- 4243615Antifungal Pump Inhibitors · compound_name4243615Mitochondrial Fusion · compound_name
- MolClass ID
- 30740
- InChIKey
- YQXAMWKJCUVOPF-SOFGYWHQSA-N
- Canonical SMILES
- CC(=CCSc3nnc2N(N)C(=O)c1ccccc1n23)Cl
- Standard InChI
- InChI=1S/C13H12ClN5OS/c1-8(14)6-7-21-13-17-16-12-18(13)10-5-3-2-4-9(10)11(20)19(12)15/h2-6H,7,15H2,1H3/b8-6+
- Stored Murcko scaffold
- n1nc2ncc3ccccc3n2c1
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
- 102.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.787 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.113
- 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 · 4243615
Mitochondrial Fusion
Dataset #19 · 4243615