Molecule card · MolClass #50905
17414716
17414716: 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
- 17414716Mitochondrial Fusion · compound_name
- MolClass ID
- 50905
- InChIKey
- ZSLLGQIIRYZCIT-ZROIWOOFSA-N
- Canonical SMILES
- CN2C(=O)N(C)c1cc(ccc12)C=C(C#N)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C18H14ClN3O/c1-21-16-8-3-12(10-17(16)22(2)18(21)23)9-14(11-20)13-4-6-15(19)7-5-13/h3-10H,1-2H3/b14-9-
- Stored Murcko scaffold
- [N]1[CH][N]c2cc(C=Cc3ccccc3)ccc12
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.777 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.219
- 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 · 17414716