Molecule card · MolClass #51131
17406614
17406614: 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
- 17406614Mitochondrial Fusion · compound_name
- MolClass ID
- 51131
- InChIKey
- AQMVXDKCKLFNEC-PDGQHHTCSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccc(nc1)NN=Cc3cccn3(c2ccccc2)
- Standard InChI
- InChI=1S/C16H13N5O2/c22-21(23)15-8-9-16(17-11-15)19-18-12-14-7-4-10-20(14)13-5-2-1-3-6-13/h1-12H,(H,17,19)/b18-12-
- Stored Murcko scaffold
- N(=Cc1cccn1-c2ccccc2)Nc3ncccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.307 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.389
- 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 · 17406614