Molecule card · MolClass #50622
17506847
17506847: 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
- 17506847Mitochondrial Fusion · compound_name
- MolClass ID
- 50622
- InChIKey
- MENIIXYXSODVSN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)c(c1)NC(=O)c3ccccc3(NS(=O)(=O)c2cc(ccc2(C))[N+](=O)[O-])
- Standard InChI
- InChI=1S/C22H21N3O5S/c1-14-8-9-15(2)20(12-14)23-22(26)18-6-4-5-7-19(18)24-31(29,30)21-13-17(25(27)28)11-10-16(21)3/h4-13,24H,1-3H3,(H,23,26)
- Stored Murcko scaffold
- S(Nc1ccccc1[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.
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
- 126.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 439.486 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.896
- 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 · 17506847