Molecule card · MolClass #50246
22401657
22401657: 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
- 22401657Mitochondrial Fusion · compound_name
- MolClass ID
- 50246
- InChIKey
- RHGZIEVNZCTKMH-JGZRYLGSSA-N
- Canonical SMILES
- CC3=CN2C(=N)C(=Cc1ccc(o1)[N+](=O)[O-])C(=O)N=C2S3
- Standard InChI
- InChI=1S/C12H8N4O4S/c1-6-5-15-10(13)8(11(17)14-12(15)21-6)4-7-2-3-9(20-7)16(18)19/h2-5,13H,1H3/b8-4-,13-10?
- Stored Murcko scaffold
- N=1[CH]C(=Cc2occc2)[CH]N3C=CSC13
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.95
- 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 · 22401657