Molecule card · MolClass #48124
22404988
22404988: 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
- 22404988Mitochondrial Fusion · compound_name
- MolClass ID
- 48124
- InChIKey
- JQJPZAGHIRJXIU-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C3=NN(c1ccccc1(F))C4=NC(c2ccco2)=C(C#N)C(=O)N34
- Standard InChI
- InChI=1S/C19H12FN5O4/c1-2-28-18(27)16-23-25(13-7-4-3-6-12(13)20)19-22-15(14-8-5-9-29-14)11(10-21)17(26)24(16)19/h3-9H,2H2,1H3
- Stored Murcko scaffold
- N1=CN2[CH]C=C(N=C2N1c3ccccc3)c4occc4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.237
- 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 · 22404988