Molecule card · MolClass #47557
4261017
4261017: 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
- 4261017Mitochondrial Fusion · compound_name
- MolClass ID
- 47557
- InChIKey
- WHULWISFWJGIMZ-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccc(NC(=O)C3=C(C)Nc1ncnn1C3(c2ccccc2C(F)(F)F))c(c4)OC
- Standard InChI
- InChI=1S/C22H20F3N5O3/c1-12-18(20(31)29-16-9-8-13(32-2)10-17(16)33-3)19(30-21(28-12)26-11-27-30)14-6-4-5-7-15(14)22(23,24)25/h4-11,19H,1-3H3,(H,29,31)(H,26,27,28)
- Stored Murcko scaffold
- n1cnn2c1NC=C([CH]Nc3ccccc3)C2c4ccccc4
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
- 5
- 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
- 90.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 459.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.288
- 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 · 4261017