Molecule card · MolClass #50945
17413499
17413499: 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
- 17413499Mitochondrial Fusion · compound_name
- MolClass ID
- 50945
- InChIKey
- FKMVQRLELYQYIS-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1cc(cc(c1)C(=O)OC)NC(Nc2cc(cc(c2)Cl)Cl)=S
- Standard InChI
- InChI=1S/C17H14Cl2N2O4S/c1-24-15(22)9-3-10(16(23)25-2)5-13(4-9)20-17(26)21-14-7-11(18)6-12(19)8-14/h3-8H,1-2H3,(H2,20,21,26)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]Nc2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.373
- 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 · 17413499