Molecule card · MolClass #50144
22406121
22406121: 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
- 22406121Mitochondrial Fusion · compound_name
- MolClass ID
- 50144
- InChIKey
- GAAMSWMSZABEAA-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)N2CCN(CC2)CC(=O)Nc3ccc(cc3)SC(F)F
- Standard InChI
- InChI=1S/C20H23F2N3O2S/c1-27-17-4-2-3-16(13-17)25-11-9-24(10-12-25)14-19(26)23-15-5-7-18(8-6-15)28-20(21)22/h2-8,13,20H,9-12,14H2,1H3,(H,23,26)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]CN2CCN(c3ccccc3)CC2
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.
- 14735586#51593
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
- 70.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.479 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.875
- 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 · 22406121