Molecule card · MolClass #36190
4244582
4244582: 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
- 4244582Mitochondrial Fusion · compound_name
- MolClass ID
- 36190
- InChIKey
- VKGYRFKOXCRQAY-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1cccc(c1(O))C3NCc2ccccc2n4cccc34
- Standard InChI
- InChI=1S/C20H20N2O2/c1-2-24-18-11-5-8-15(20(18)23)19-17-10-6-12-22(17)16-9-4-3-7-14(16)13-21-19/h3-12,19,21,23H,2,13H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)C2NCc3ccccc3-n4cccc42
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.132
- 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 · 4244582