Molecule card · MolClass #50521
17510645
17510645: 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
- 17510645Mitochondrial Fusion · compound_name
- MolClass ID
- 50521
- InChIKey
- AQTWXECSKSZRRN-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(NCC(Nc1ccc(cc1)Cl)c2ccccc2)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C20H18Cl2N2O2S/c21-16-6-10-18(11-7-16)24-20(15-4-2-1-3-5-15)14-23-27(25,26)19-12-8-17(22)9-13-19/h1-13,20,23-24H,14H2
- Stored Murcko scaffold
- S(NCC(Nc1ccccc1)c2ccccc2)c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.386
- 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 · 17510645