Molecule card · MolClass #43950
22400634
22400634: 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
- 22400634Mitochondrial Fusion · compound_name
- MolClass ID
- 43950
- InChIKey
- DFBPQRDACLHYPY-RVDMUPIBSA-N
- Canonical SMILES
- O=C3NC(N(Cc1ccc(F)cc1)C(=O)C3(=CNN2CCCCCC2))=S
- Standard InChI
- InChI=1S/C18H21FN4O2S/c19-14-7-5-13(6-8-14)12-23-17(25)15(16(24)21-18(23)26)11-20-22-9-3-1-2-4-10-22/h5-8,11,20H,1-4,9-10,12H2,(H,21,24,26)/b15-11+
- Stored Murcko scaffold
- c1ccc(cc1)CN2[CH]N[CH]C(=CNN3CCCCCC3)[CH]2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.45 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.083
- 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 · 22400634