Molecule card · MolClass #37683
4245581
4245581: 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
- 4245581Mitochondrial Fusion · compound_name
- MolClass ID
- 37683
- InChIKey
- OKDJMASCRBKVBZ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=1C(=O)n3c4CCCCc4(cc3(C=1N2CCCCC2))
- Standard InChI
- InChI=1S/C19H24N2O3/c1-2-24-19(23)16-17(20-10-6-3-7-11-20)15-12-13-8-4-5-9-14(13)21(15)18(16)22/h12H,2-11H2,1H3
- Stored Murcko scaffold
- c1cn2c(cc3c2CCCC3)c1N4CCCCC4
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.
- 14738233#27947
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.035
- 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 · 4245581