Molecule card · MolClass #52567
22402793
22402793: 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
- 22402793Mitochondrial Fusion · compound_name
- MolClass ID
- 52567
- InChIKey
- WSVCHRPGKDEKFH-UHFFFAOYSA-N
- Canonical SMILES
- CC(C1CC1)N(Cc2ccccc2)C(Nc3cccc(c3)C(F)(F)F)=S
- Standard InChI
- InChI=1S/C20H21F3N2S/c1-14(16-10-11-16)25(13-15-6-3-2-4-7-15)19(26)24-18-9-5-8-17(12-18)20(21,22)23/h2-9,12,14,16H,10-11,13H2,1H3,(H,24,26)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]N(Cc2ccccc2)CC3CC3
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
- 2
- 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
- 47.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.456 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.087
- 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 · 22402793