Molecule card · MolClass #42833
848082
848082: 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
- 848082Mitochondrial Fusion · compound_name
- MolClass ID
- 42833
- InChIKey
- NZZQSURXSGKBES-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)c(c1)CN2CCC(CC2)n4nnc3cc(F)ccc34
- Standard InChI
- InChI=1S/C20H23FN4/c1-14-3-4-15(2)16(11-14)13-24-9-7-18(8-10-24)25-20-6-5-17(21)12-19(20)22-23-25/h3-6,11-12,18H,7-10,13H2,1-2H3
- Stored Murcko scaffold
- n1nn(c2ccccc12)C3CCN(Cc4ccccc4)CC3
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.
- 14726649#40687
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 33.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.145
- 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 · 848082