Molecule card · MolClass #43112
4244607
4244607: 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
- 4244607Mitochondrial Fusion · compound_name
- MolClass ID
- 43112
- InChIKey
- MVWWNYAVENXTNJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C5N(CN1CCN(CC1)c2cccc(c2)Cl)c3ccccc3C45(OCCCO4)
- Standard InChI
- InChI=1S/C22H24ClN3O3/c23-17-5-3-6-18(15-17)25-11-9-24(10-12-25)16-26-20-8-2-1-7-19(20)22(21(26)27)28-13-4-14-29-22/h1-3,5-8,15H,4,9-14,16H2
- Stored Murcko scaffold
- O1CCCOC12[CH]N(c3ccccc32)CN4CCN(c5ccccc5)CC4
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.
- 4243895#40359
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.898 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.182
- 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 · 4244607