Molecule card · MolClass #40831
24830781
24830781: 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
- 24830781Mitochondrial Fusion · compound_name
- MolClass ID
- 40831
- InChIKey
- CDDZTPCBLMJLAO-UHFFFAOYSA-N
- Canonical SMILES
- OC(c1ccc(cc1)[N+](=O)[O-])=C(C(=NCc2ccco2)[S-])[n+]3ccccc3
- Standard InChI
- InChI=1S/C19H15N3O4S/c23-18(14-6-8-15(9-7-14)22(24)25)17(21-10-2-1-3-11-21)19(27)20-13-16-5-4-12-26-16/h1-12H,13H2,(H-,20,23,27)
- Stored Murcko scaffold
- N(=CC(=Cc1ccccc1)[n+]2ccccc2)Cc3occc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.857
- 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 · 24830781