Molecule card · MolClass #25562
857229
857229: 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
- 857229Antifungal Pump Inhibitors · compound_name857229Mitochondrial Fusion · compound_name
- MolClass ID
- 25562
- InChIKey
- JAFSZKZHCNWJIY-UHFFFAOYSA-N
- Canonical SMILES
- Cn2ncc1ncnc(O)c12
- Standard InChI
- InChI=1S/C6H6N4O/c1-10-5-4(2-9-10)7-3-8-6(5)11/h2-3H,1H3,(H,7,8,11)
- Stored Murcko scaffold
- n1cnc2cn[nH]c2c1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 150.138 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.071
- 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 · 857229
Mitochondrial Fusion
Dataset #19 · 857229