Molecule card · MolClass #25836
856068
856068: 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
- 856068Antifungal Pump Inhibitors · compound_name856068Mitochondrial Fusion · compound_name
- MolClass ID
- 25836
- InChIKey
- AEXYPCVUINQNQA-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2c(c1)Cn3nnnc23
- Standard InChI
- InChI=1S/C8H6N4/c1-2-4-7-6(3-1)5-12-8(7)9-10-11-12/h1-4H,5H2
- Stored Murcko scaffold
- n1nc2-c3ccccc3Cn2n1
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
- 3
- 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
- 43.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 158.16 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.851
- 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 · 856068
Mitochondrial Fusion
Dataset #19 · 856068