Molecule card · MolClass #46957
4243785
4243785: 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
- 4243785Mitochondrial Fusion · compound_name
- MolClass ID
- 46957
- InChIKey
- IKLPRVWPPVURKJ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1c(C)c(c(C)n1(CC))C(=O)N2CCC3(CC2)(OCCO3)
- Standard InChI
- InChI=1S/C19H28N2O5/c1-5-21-14(4)15(13(3)16(21)18(23)24-6-2)17(22)20-9-7-19(8-10-20)25-11-12-26-19/h5-12H2,1-4H3
- Stored Murcko scaffold
- O1CCOC12CCN([CH]c3cc[nH]c3)CC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.884
- 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 · 4243785