Molecule card · MolClass #39379
843087
843087: 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
- 843087Mitochondrial Fusion · compound_name
- MolClass ID
- 39379
- InChIKey
- IUOCSPUKEORDBZ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C4(C)(NC(c1ccco1)C3C(=O)N(c2ccc(C)cc2)C(=O)C34)
- Standard InChI
- InChI=1S/C20H20N2O5/c1-11-6-8-12(9-7-11)22-17(23)14-15(18(22)24)20(2,19(25)26-3)21-16(14)13-5-4-10-27-13/h4-10,14-16,21H,1-3H3
- Stored Murcko scaffold
- o1cccc1C2NCC3[CH]N([CH]C32)c4ccccc4
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
- 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
- 88.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.745
- 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 · 843087