Molecule card · MolClass #16655
3120281
3120281: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24788813Mitochondrial Fusion · compound_name
- MolClass ID
- 16655
- InChIKey
- XEUJMLDRDOJTFQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc(c3c(C)c(C(=O)Nc1cccc(c1)C(F)(F)F)sc3(n2))N4CCCCC4
- Standard InChI
- InChI=1S/C21H21F3N4OS/c1-12-16-18(28-9-4-3-5-10-28)25-13(2)26-20(16)30-17(12)19(29)27-15-8-6-7-14(11-15)21(22,23)24/h6-8,11H,3-5,9-10H2,1-2H3,(H,27,29)
- Stored Murcko scaffold
- n1cnc(c2cc(sc12)[CH]Nc3ccccc3)N4CCCCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.48 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.176
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3120281
Mitochondrial Fusion
Dataset #19 · 24788813