Molecule card · MolClass #50775
17432971
17432971: 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
- 17432971Mitochondrial Fusion · compound_name
- MolClass ID
- 50775
- InChIKey
- TTWGIMNHGYQWQX-UHFFFAOYSA-N
- Canonical SMILES
- CCOc3cc(CNn1cnnc1S)cc(c3(OCc2ccccc2(F)))Cl
- Standard InChI
- InChI=1S/C18H18ClFN4O2S/c1-2-25-16-8-12(9-22-24-11-21-23-18(24)27)7-14(19)17(16)26-10-13-5-3-4-6-15(13)20/h3-8,11,22H,2,9-10H2,1H3,(H,23,27)
- Stored Murcko scaffold
- n1ncn(c1)NCc2ccc(OCc3ccccc3)cc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 100 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 408.879 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.362
- 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 · 17432971