Molecule card · MolClass #45883
3715118
3715118: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3715118Mitochondrial Fusion · compound_name
- MolClass ID
- 45883
- InChIKey
- JPGHKCFCLFYEHN-KHPPLWFESA-N
- Canonical SMILES
- N#CC(=C1CCCN1)c2nc(O)c3ccccc3(n2)
- Standard InChI
- InChI=1S/C14H12N4O/c15-8-10(11-6-3-7-16-11)13-17-12-5-2-1-4-9(12)14(19)18-13/h1-2,4-5,16H,3,6-7H2,(H,17,18,19)/b11-10-
- Stored Murcko scaffold
- n1cc2ccccc2nc1C=C3NCCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.58
- 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.
Mitochondrial Fusion
Dataset #19 · 3715118