Molecule card · MolClass #51213
17402152
17402152: 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
- 17402152Mitochondrial Fusion · compound_name
- MolClass ID
- 51213
- InChIKey
- HJKNTECFBOMCNX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccc(cc1)Cl)N2CCC(O)(CC2)CSc3ccc(cc3Cl)Cl
- Standard InChI
- InChI=1S/C19H18Cl3NO2S/c20-14-3-1-13(2-4-14)18(24)23-9-7-19(25,8-10-23)12-26-17-6-5-15(21)11-16(17)22/h1-6,11,25H,7-10,12H2
- Stored Murcko scaffold
- S(c1ccccc1)CC2CCN([CH]c3ccccc3)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.
- 17402379#51214
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.777 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.752
- 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 · 17402152