Molecule card · MolClass #50658
17506304
17506304: 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
- 17506304Mitochondrial Fusion · compound_name
- MolClass ID
- 50658
- InChIKey
- VUUWFLRQLPBVRS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(c(c1)[N+](=O)[O-])Cl)C(c2ccccc2)Sc3ccccc3
- Standard InChI
- InChI=1S/C20H15ClN2O3S/c21-17-12-11-15(13-18(17)23(25)26)22-20(24)19(14-7-3-1-4-8-14)27-16-9-5-2-6-10-16/h1-13,19H,(H,22,24)
- Stored Murcko scaffold
- S(c1ccccc1)C([CH]Nc2ccccc2)c3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.864 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.241
- 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 · 17506304