Molecule card · MolClass #50953
17414587
17414587: 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
- 17414587Mitochondrial Fusion · compound_name
- MolClass ID
- 50953
- InChIKey
- NKTBEUHGZIUDMY-UHFFFAOYSA-N
- Canonical SMILES
- Cc4ccccc4(Cn3c(Cc1ccccc1)nc2ccccc23)
- Standard InChI
- InChI=1S/C22H20N2/c1-17-9-5-6-12-19(17)16-24-21-14-8-7-13-20(21)23-22(24)15-18-10-3-2-4-11-18/h2-14H,15-16H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2n(c1Cc3ccccc3)Cc4ccccc4
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.
- 17434145#50733
- 17412797#51041
- COc1ccc(cc1)C(O)c1nc2ccccc2n1Cc1ccccc1#152440
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 17.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.533
- 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 · 17414587