Molecule card · MolClass #45454
4258625
4258625: 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
- 4258625Mitochondrial Fusion · compound_name
- MolClass ID
- 45454
- InChIKey
- XECJTWCTFZJGFW-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2c(N)c(C#N)nn2(c1ccccc1(C(=O)OC))
- Standard InChI
- InChI=1S/C15H14N4O4/c1-3-23-15(21)13-12(17)10(8-16)18-19(13)11-7-5-4-6-9(11)14(20)22-2/h4-7H,3,17H2,1-2H3
- Stored Murcko scaffold
- n1cccn1-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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.049
- 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 · 4258625