Molecule card · MolClass #46591
17515504
17515504: 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
- 17515504Mitochondrial Fusion · compound_name
- MolClass ID
- 46591
- InChIKey
- JULZUBBZDNXZHH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)CNC(=O)C(=O)NCC2OCCN2S(=O)(=O)c3cccs3
- Standard InChI
- InChI=1S/C18H21N3O5S2/c1-13-4-6-14(7-5-13)11-19-17(22)18(23)20-12-15-21(8-9-26-15)28(24,25)16-3-2-10-27-16/h2-7,10,15H,8-9,11-12H2,1H3,(H,19,22)(H,20,23)
- Stored Murcko scaffold
- O1CCN(Sc2sccc2)C1CN[CH][CH]NCc3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 141.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.509 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.775
- 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 · 17515504