Molecule card · MolClass #48215
17514749
17514749: 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
- 17514749Mitochondrial Fusion · compound_name
- MolClass ID
- 48215
- InChIKey
- NXPZWDVKRYGVPS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCc1ccc(F)cc1)C(=O)NCC3OCCN3(C(=O)c2cccs2)
- Standard InChI
- InChI=1S/C18H18FN3O4S/c19-13-5-3-12(4-6-13)10-20-16(23)17(24)21-11-15-22(7-8-26-15)18(25)14-2-1-9-27-14/h1-6,9,15H,7-8,10-11H2,(H,20,23)(H,21,24)
- Stored Murcko scaffold
- O1CCN([CH]c2sccc2)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.
- 17514936#46719
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 115.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.958
- 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 · 17514749