Molecule card · MolClass #48932
14728996
14728996: 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
- 14728996Mitochondrial Fusion · compound_name
- MolClass ID
- 48932
- InChIKey
- XGJLMOOAIOJZEA-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3c1CCN(Cc1sc3(N=CNOCc2ccc(cc2)Cl))c4ncc(cc4Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C23H19Cl2F3N4O3S/c1-34-22(33)19-16-6-7-32(20-17(25)8-14(9-29-20)23(26,27)28)10-18(16)36-21(19)30-12-31-35-11-13-2-4-15(24)5-3-13/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,30,31)
- Stored Murcko scaffold
- n1ccccc1N2Cc3sc(N=CNOCc4ccccc4)cc3CC2
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 559.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.959
- 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 · 14728996