Molecule card · MolClass #51621
14732891
14732891: 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
- 14732891Mitochondrial Fusion · compound_name
- MolClass ID
- 51621
- InChIKey
- JVGNLFBBEICTMO-CIAFOILYSA-N
- Canonical SMILES
- CC2=CCC(C(=O)O)(C(=O)NN=Cc1cccs1)C(C2)c3ccc(cc3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C20H19N3O5S/c1-13-8-9-20(19(25)26,18(24)22-21-12-16-3-2-10-29-16)17(11-13)14-4-6-15(7-5-14)23(27)28/h2-8,10,12,17H,9,11H2,1H3,(H,22,24)(H,25,26)/b21-12+
- Stored Murcko scaffold
- N(=Cc1sccc1)N[CH]C2CC=CCC2c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 150.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.649
- 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 · 14732891