Molecule card · MolClass #44963
24833423
24833423: 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
- 24833423Mitochondrial Fusion · compound_name
- MolClass ID
- 44963
- InChIKey
- GMHSPABZZWSATN-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cc(C(=O)COC(=O)c1cccnc1(O))c(C)n3(CCc2ccc(F)cc2)
- Standard InChI
- InChI=1S/C22H21FN2O4/c1-14-12-19(15(2)25(14)11-9-16-5-7-17(23)8-6-16)20(26)13-29-22(28)18-4-3-10-24-21(18)27/h3-8,10,12H,9,11,13H2,1-2H3,(H,24,27)
- Stored Murcko scaffold
- n1cccc(c1)[CH]OC[CH]c2ccn(c2)CCc3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.338
- 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 · 24833423