Molecule card · MolClass #52532
843049
843049: 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
- 843049Mitochondrial Fusion · compound_name
- MolClass ID
- 52532
- InChIKey
- BUDQJHRBQVIYCO-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(cc(c1)C(=O)N2CCC(CC2)n4c(C)nc3cc(F)ccc34)OC
- Standard InChI
- InChI=1S/C22H24FN3O3/c1-14-24-20-12-16(23)4-5-21(20)26(14)17-6-8-25(9-7-17)22(27)15-10-18(28-2)13-19(11-15)29-3/h4-5,10-13,17H,6-9H2,1-3H3
- Stored Murcko scaffold
- n1cn(c2ccccc12)C3CCN([CH]c4ccccc4)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.
No other molecules currently have this stored scaffold.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.75
- 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 · 843049