Molecule card · MolClass #48880
22412747
22412747: 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
- 22412747Mitochondrial Fusion · compound_name
- MolClass ID
- 48880
- InChIKey
- KZBDOOQOXRAPQK-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccnc(c1)CSC(=N)Nc2ccccc2C(F)(F)F
- Standard InChI
- InChI=1S/C15H14F3N3OS/c1-22-11-6-7-20-10(8-11)9-23-14(19)21-13-5-3-2-4-12(13)15(16,17)18/h2-8H,9H2,1H3,(H2,19,21)
- Stored Murcko scaffold
- n1ccccc1CS[CH]Nc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.582
- 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 · 22412747