Molecule card · MolClass #50320
17515818
17515818: 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
- 17515818Mitochondrial Fusion · compound_name
- MolClass ID
- 50320
- InChIKey
- XOKBEUCCYARKNK-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CCCN(C(=O)CCc1ccccc1)c3nc2ccc(F)cc2s3
- Standard InChI
- InChI=1S/C21H24FN3OS/c1-24(2)13-6-14-25(20(26)12-9-16-7-4-3-5-8-16)21-23-18-11-10-17(22)15-19(18)27-21/h3-5,7-8,10-11,15H,6,9,12-14H2,1-2H3
- Stored Murcko scaffold
- [N]([CH]CCc1ccccc1)c2nc3ccccc3s2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.5 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.397
- 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 · 17515818