Molecule card · MolClass #46656
14720774
14720774: 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
- 14720774Mitochondrial Fusion · compound_name
- MolClass ID
- 46656
- InChIKey
- DKRJZKNQIJHILQ-LSHDLFTRSA-N
- Canonical SMILES
- CC(=NCc1ccco1)c2c(O)n(nc2C(F)(F)F)c4nc3ccccc3s4
- Standard InChI
- InChI=1S/C18H13F3N4O2S/c1-10(22-9-11-5-4-8-27-11)14-15(18(19,20)21)24-25(16(14)26)17-23-12-6-2-3-7-13(12)28-17/h2-8,26H,9H2,1H3/b22-10+
- Stored Murcko scaffold
- n1cc(C=NCc2occc2)cn1-c3nc4ccccc4s3
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.
- 843658#28891
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.102
- 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 · 14720774