Molecule card · MolClass #52081
4258931
4258931: 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
- 4258931Mitochondrial Fusion · compound_name
- MolClass ID
- 52081
- InChIKey
- NJEYJUSQLNNSFM-UHFFFAOYSA-N
- Canonical SMILES
- Oc3nc1ccc(cc1c(c2ccccc2)c3N4CCN(CC4)C(=O)c5ccco5)Cl
- Standard InChI
- InChI=1S/C24H20ClN3O3/c25-17-8-9-19-18(15-17)21(16-5-2-1-3-6-16)22(23(29)26-19)27-10-12-28(13-11-27)24(30)20-7-4-14-31-20/h1-9,14-15H,10-13H2,(H,26,29)
- Stored Murcko scaffold
- n1cc(c(-c2ccccc2)c3ccccc13)N4CCN([CH]c5occc5)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 69.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.888 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.187
- 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 · 4258931