Molecule card · MolClass #45195
22406562
22406562: 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
- 22406562Mitochondrial Fusion · compound_name
- MolClass ID
- 45195
- InChIKey
- DPGJUSMDSPFBNH-GXDHUFHOSA-N
- Canonical SMILES
- CCOC(=O)C(C#N)=Cc2cn(CCC(=O)O)nc2(c1ccccc1)
- Standard InChI
- InChI=1S/C18H17N3O4/c1-2-25-18(24)14(11-19)10-15-12-21(9-8-16(22)23)20-17(15)13-6-4-3-5-7-13/h3-7,10,12H,2,8-9H2,1H3,(H,22,23)/b14-10+
- Stored Murcko scaffold
- n1[nH]ccc1-c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.185
- 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 · 22406562