Molecule card · MolClass #41486
22416741
22416741: 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
- 22416741Mitochondrial Fusion · compound_name
- MolClass ID
- 41486
- InChIKey
- MSJDEALLCYFPIJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc1ccccc1)NN4C(=O)C5C3C=CC(C2CC23)C5(C4(=O))
- Standard InChI
- InChI=1S/C19H18N2O3/c22-15(8-10-4-2-1-3-5-10)20-21-18(23)16-11-6-7-12(14-9-13(11)14)17(16)19(21)24/h1-7,11-14,16-17H,8-9H2,(H,20,22)
- Stored Murcko scaffold
- c1ccc(cc1)C[CH]NN2[CH]C3C4C=CC(C3[CH]2)C5CC45
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.832
- 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 · 22416741