Molecule card · MolClass #46452
22408743
22408743: 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
- 22408743Mitochondrial Fusion · compound_name
- MolClass ID
- 46452
- InChIKey
- ZCGXTTDTPYYDBT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)Nc2cc(ccc2n4cnc3ccccc34)C(F)(F)F
- Standard InChI
- InChI=1S/C22H16F3N3O2/c1-30-16-9-6-14(7-10-16)21(29)27-18-12-15(22(23,24)25)8-11-20(18)28-13-26-17-4-2-3-5-19(17)28/h2-13H,1H3,(H,27,29)
- Stored Murcko scaffold
- n1cn(c2ccccc12)-c3ccccc3N[CH]c4ccccc4
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.
- 22406691#44360
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 411.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.998
- 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 · 22408743