Molecule card · MolClass #41583
22412596
22412596: 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
- 22412596Mitochondrial Fusion · compound_name
- MolClass ID
- 41583
- InChIKey
- VYKBVAGHTAOYHO-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C3=C(N)OC=1CC(C)CC(=O)C=1C3(c2cccnc2)
- Standard InChI
- InChI=1S/C18H20N2O4/c1-3-23-18(22)16-14(11-5-4-6-20-9-11)15-12(21)7-10(2)8-13(15)24-17(16)19/h4-6,9-10,14H,3,7-8,19H2,1-2H3
- Stored Murcko scaffold
- n1cccc(c1)C2C=COC3=C2[CH]CCC3
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.
- 26668695#32396
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.363 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.741
- 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 · 22412596