Molecule card · MolClass #47563
4241058
4241058: 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
- 4241058Mitochondrial Fusion · compound_name
- MolClass ID
- 47563
- InChIKey
- PLJHLNTZKBHZFN-UHFFFAOYSA-N
- Canonical SMILES
- Cc4c5C=NN(CC(=O)N1CCC2(CC1)(OCCO2))C(=O)c5(c(C)n4(Cc3ccccc3(F)))
- Standard InChI
- InChI=1S/C24H27FN4O4/c1-16-19-13-26-29(15-21(30)27-9-7-24(8-10-27)32-11-12-33-24)23(31)22(19)17(2)28(16)14-18-5-3-4-6-20(18)25/h3-6,13H,7-12,14-15H2,1-2H3
- Stored Murcko scaffold
- N1=Cc2cn(cc2[CH]N1C[CH]N3CCC4(OCCO4)CC3)Cc5ccccc5
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 454.495 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.11
- 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 · 4241058