Molecule card · MolClass #26520
3713439
3713439: 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
- 3713439Antifungal Pump Inhibitors · compound_name3713439Mitochondrial Fusion · compound_name
- MolClass ID
- 26520
- InChIKey
- UAUNHPQNZAJKTA-GIDUJCDVSA-N
- Canonical SMILES
- CC2=CC(C)C(C=Nn1cnnc1)C(C)C2
- Standard InChI
- InChI=1S/C12H18N4/c1-9-4-10(2)12(11(3)5-9)6-15-16-7-13-14-8-16/h4,6-8,10-12H,5H2,1-3H3/b15-6+
- Stored Murcko scaffold
- n1ncn(N=CC2CC=CCC2)c1
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 218.299 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.064
- 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 · 3713439
Mitochondrial Fusion
Dataset #19 · 3713439