Molecule card · MolClass #25510
4243167
4243167: 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
- 4243167Antifungal Pump Inhibitors · compound_name4243167Mitochondrial Fusion · compound_name
- MolClass ID
- 25510
- InChIKey
- YBSZXIUKDXSGSC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)[n+]2nc(C)n(C)c2(n1)
- Standard InChI
- InChI=1S/C9H13N4/c1-6-5-7(2)13-9(10-6)12(4)8(3)11-13/h5H,1-4H3/q+1
- Stored Murcko scaffold
- n1ccc[n+]2nc[nH]c12
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.
- 4243780#35577
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 177.227 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.893
- 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 · 4243167
Mitochondrial Fusion
Dataset #19 · 4243167