Molecule card · MolClass #46696
17515585
17515585: 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
- 17515585Mitochondrial Fusion · compound_name
- MolClass ID
- 46696
- InChIKey
- VDFNQALXYHNAGF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)N3CCOC3(CNC(=O)C(=O)NCc2ccco2)
- Standard InChI
- InChI=1S/C18H21N3O6S/c1-13-4-6-15(7-5-13)28(24,25)21-8-10-27-16(21)12-20-18(23)17(22)19-11-14-3-2-9-26-14/h2-7,9,16H,8,10-12H2,1H3,(H,19,22)(H,20,23)
- Stored Murcko scaffold
- o1cccc1CN[CH][CH]NCC2OCCN2Sc3ccccc3
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
- 126.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.41
- 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 · 17515585