Molecule card · MolClass #50476
17511744
17511744: 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
- 17511744Mitochondrial Fusion · compound_name
- MolClass ID
- 50476
- InChIKey
- NLKQOQPQCOLHSP-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)Cn2c(c[n+]3ccccc23)c4ccc(C)cc4
- Standard InChI
- InChI=1S/C22H21N2O/c1-17-6-10-19(11-7-17)21-16-23-14-4-3-5-22(23)24(21)15-18-8-12-20(25-2)13-9-18/h3-14,16H,15H2,1-2H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)-c2c[n+]3ccccc3n2Cc4ccccc4
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 18.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.385
- 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 · 17511744