Molecule card · MolClass #44834
24816057
24816057: 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
- 24816057Mitochondrial Fusion · compound_name
- MolClass ID
- 44834
- InChIKey
- YTVKIJACUDJXKF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCC1OCCCN1S(=O)(=O)c2cc(F)ccc2(F))C(=O)NC3CCCCCC3
- Standard InChI
- InChI=1S/C20H27F2N3O5S/c21-14-8-9-16(22)17(12-14)31(28,29)25-10-5-11-30-18(25)13-23-19(26)20(27)24-15-6-3-1-2-4-7-15/h8-9,12,15,18H,1-7,10-11,13H2,(H,23,26)(H,24,27)
- Stored Murcko scaffold
- O1CCCN(Sc2ccccc2)C1CN[CH][CH]NC3CCCCCC3
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.
No other molecules currently have this stored scaffold.
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 459.509 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.643
- 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 · 24816057