Molecule card · MolClass #50705
17504188
17504188: 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
- 17504188Mitochondrial Fusion · compound_name
- MolClass ID
- 50705
- InChIKey
- YAXDAAMWLQEQSH-JWGURIENSA-N
- Canonical SMILES
- CCOc1cccc(c1)c3nn(cc3(C=C(C#N)C(=O)NCCCn2ccnc2))c4ccccc4
- Standard InChI
- InChI=1S/C27H26N6O2/c1-2-35-25-11-6-8-21(17-25)26-23(19-33(31-26)24-9-4-3-5-10-24)16-22(18-28)27(34)30-12-7-14-32-15-13-29-20-32/h3-6,8-11,13,15-17,19-20H,2,7,12,14H2,1H3,(H,30,34)/b22-16-
- Stored Murcko scaffold
- n1ccn(c1)CCCN[CH]C=Cc2cn(nc2-c3ccccc3)-c4ccccc4
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
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 466.535 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.009
- 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 · 17504188