Molecule card · MolClass #38242
24834643
24834643: 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
- 24834643Mitochondrial Fusion · compound_name
- MolClass ID
- 38242
- InChIKey
- KCOYIPOTRHPELI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CNC(=O)C23(CC1CC(CC(C1)C2)C3))OCC4=CC(=O)N5C=C(C=CC5(=N4))Br
- Standard InChI
- InChI=1S/C22H24BrN3O4/c23-16-1-2-18-25-17(6-19(27)26(18)11-16)12-30-20(28)10-24-21(29)22-7-13-3-14(8-22)5-15(4-13)9-22/h1-2,6,11,13-15H,3-5,7-10,12H2,(H,24,29)
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]C=C1CO[CH]CN[CH]C34CC5CC(CC(C5)C3)C4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 474.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.721
- 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 · 24834643