Molecule card · MolClass #49441
24802952
24802952: 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
- 24802952Mitochondrial Fusion · compound_name
- MolClass ID
- 49441
- InChIKey
- KGIUVVMKTGEIGN-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c1cc[n+](cc1)CC(=O)c2ccc(cc2)c3ccccc3
- Standard InChI
- InChI=1S/C21H21N2O/c1-22(2)20-12-14-23(15-13-20)16-21(24)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-15H,16H2,1-2H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)-c2ccc(cc2)[CH]C[n+]3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 24.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.74
- 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 · 24802952