Molecule card · MolClass #38754
22411973
22411973: 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
- 22411973Mitochondrial Fusion · compound_name
- MolClass ID
- 38754
- InChIKey
- KJRDNUHOQUHAQJ-UHFFFAOYSA-N
- Canonical SMILES
- CC2CNC3=C(C(=O)CC(c1ccccc1)N23)C(=O)Nc4ccccc4
- Standard InChI
- InChI=1S/C21H21N3O2/c1-14-13-22-20-19(21(26)23-16-10-6-3-7-11-16)18(25)12-17(24(14)20)15-8-4-2-5-9-15/h2-11,14,17,22H,12-13H2,1H3,(H,23,26)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C=2[CH]CC(c3ccccc3)N4C2NCC4
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.
- 22411770#40026
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.011
- 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 · 22411973