Molecule card · MolClass #36063
24821158
24821158: 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
- 24821158Mitochondrial Fusion · compound_name
- MolClass ID
- 36063
- InChIKey
- IPRCFNSSKDZSHZ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=2CC(CN1C=C(C#N)C(=O)N(C)C1(=O))ON=2
- Standard InChI
- InChI=1S/C13H14N4O5/c1-3-21-12(19)10-4-9(22-15-10)7-17-6-8(5-14)11(18)16(2)13(17)20/h6,9H,3-4,7H2,1-2H3
- Stored Murcko scaffold
- N=1OC(CC1)CN2[CH][N][CH]C=C2
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.
- 24821159#36482
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 112.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.347
- 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 · 24821158