Molecule card · MolClass #38650
22411853
22411853: 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
- 22411853Mitochondrial Fusion · compound_name
- MolClass ID
- 38650
- InChIKey
- OBQPGIJAIYVZLY-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1C2C(=CC(=CN2(C))[N+](=O)[O-])[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H13N3O5/c1-14-8-9(15(17)18)7-11(16(19)20)13(14)10-5-3-4-6-12(10)21-2/h3-8,13H,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)C2C=CC=CN2
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.
- 22404762#27312
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.879
- 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 · 22411853