Molecule card · MolClass #44598
24811463
24811463: 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
- 24811463Mitochondrial Fusion · compound_name
- MolClass ID
- 44598
- InChIKey
- RQADPMVNKSDMGM-UHFFFAOYSA-N
- Canonical SMILES
- O=C2C(=CC=CN2(Cc1ccccc1Cl))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H9ClN2O3/c13-10-5-2-1-4-9(10)8-14-7-3-6-11(12(14)16)15(17)18/h1-7H,8H2
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]C=CC=C2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.665 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.578
- 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 · 24811463