Molecule card · MolClass #44995
22409156
22409156: 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
- 22409156Mitochondrial Fusion · compound_name
- MolClass ID
- 44995
- InChIKey
- QXIWCTVMEVXHAI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc2nc(C1CCCCC1)n(n2)c3ccccc3)NCC(F)(F)F
- Standard InChI
- InChI=1S/C18H21F3N4OS/c19-18(20,21)12-22-15(26)11-27-17-23-16(13-7-3-1-4-8-13)25(24-17)14-9-5-2-6-10-14/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2,(H,22,26)
- Stored Murcko scaffold
- n1cnn(-c2ccccc2)c1C3CCCCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.448 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.853
- 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 · 22409156