Molecule card · MolClass #45209
850683
850683: 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
- 850683Mitochondrial Fusion · compound_name
- MolClass ID
- 45209
- InChIKey
- IXVBBXYOSPEESJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(o1)c4nnn(CC(=O)Nc3cccc2cccnc23)n4
- Standard InChI
- InChI=1S/C17H14N6O2/c1-11-7-8-14(25-11)17-20-22-23(21-17)10-15(24)19-13-6-2-4-12-5-3-9-18-16(12)13/h2-9H,10H2,1H3,(H,19,24)
- Stored Murcko scaffold
- n1nn(nc1-c2occc2)C[CH]Nc3cccc4cccnc43
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.055
- 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 · 850683