Molecule card · MolClass #50998
17412271
17412271: 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
- 17412271Mitochondrial Fusion · compound_name
- MolClass ID
- 50998
- InChIKey
- RZIIORXFDXNEFW-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)NSc2ccccc2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H14N2O2S/c1-2-11-7-9-12(10-8-11)15-19-14-6-4-3-5-13(14)16(17)18/h3-10,15H,2H2,1H3
- Stored Murcko scaffold
- S(Nc1ccccc1)c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 80.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.729
- 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 · 17412271