Molecule card · MolClass #52206
4241736
4241736: 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
- 4241736Mitochondrial Fusion · compound_name
- MolClass ID
- 52206
- InChIKey
- AAFWGXZKDLGSEQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc3oc(nc3(CN1CCC(CC1)C(=O)NCCC2=CCCCC2))c4ccccc4(F)
- Standard InChI
- InChI=1S/C25H32FN3O2/c1-18-23(28-25(31-18)21-9-5-6-10-22(21)26)17-29-15-12-20(13-16-29)24(30)27-14-11-19-7-3-2-4-8-19/h5-7,9-10,20H,2-4,8,11-17H2,1H3,(H,27,30)
- Stored Murcko scaffold
- n1c(occ1CN2CCC([CH]NCCC3=CCCCC3)CC2)-c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.54 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.141
- 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 · 4241736