Molecule card · MolClass #43436
22403615
22403615: 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
- 22403615Mitochondrial Fusion · compound_name
- MolClass ID
- 43436
- InChIKey
- FSRNLFHUVLPLAD-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CCN3C(=O)CC(NNC(=O)c2ccccc2Br)C3(=O)
- Standard InChI
- InChI=1S/C20H20BrN3O4/c1-28-14-8-6-13(7-9-14)10-11-24-18(25)12-17(20(24)27)22-23-19(26)15-4-2-3-5-16(15)21/h2-9,17,22H,10-12H2,1H3,(H,23,26)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NNC2[CH]N([CH]C2)CCc3ccccc3
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.
- 22403664#43304
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 446.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.149
- 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 · 22403615