Molecule card · MolClass #48272
24803439
24803439: 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
- 24803439Mitochondrial Fusion · compound_name
- MolClass ID
- 48272
- InChIKey
- IWGZRESKZKWXII-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn1cnnn1)Nc2cccc(c2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C9H8N6O3/c16-9(5-14-6-10-12-13-14)11-7-2-1-3-8(4-7)15(17)18/h1-4,6H,5H2,(H,11,16)
- Stored Murcko scaffold
- n1ncn(n1)C[CH]Nc2ccccc2
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.
- 24821001#48465
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 115.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.199 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.84
- 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 · 24803439