Molecule card · MolClass #40333
24827492
24827492: 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
- 24827492Mitochondrial Fusion · compound_name
- MolClass ID
- 40333
- InChIKey
- ZRGSGGRNVHYNKQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1[N+](=O)[O-])C(=O)C(=C(NCc2ccco2)[S-])[n+]3ccccc3
- Standard InChI
- InChI=1S/C20H17N3O4S/c1-14-7-8-15(12-17(14)23(25)26)19(24)18(22-9-3-2-4-10-22)20(28)21-13-16-6-5-11-27-16/h2-12H,13H2,1H3,(H-,21,24,28)
- Stored Murcko scaffold
- o1cccc1CNC=C([CH]c2ccccc2)[n+]3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.233
- 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 · 24827492