Molecule card · MolClass #52566
17412457
17412457: 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
- 17412457Mitochondrial Fusion · compound_name
- MolClass ID
- 52566
- InChIKey
- WANGGFFCJVYDSE-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)NC(NCCSCc2ccc(cc2)Cl)=S
- Standard InChI
- InChI=1S/C16H17ClN2S2/c17-14-8-6-13(7-9-14)12-21-11-10-18-16(20)19-15-4-2-1-3-5-15/h1-9H,10-12H2,(H2,18,19,20)
- Stored Murcko scaffold
- S(Cc1ccccc1)CCN[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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 81.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.905 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.794
- 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 · 17412457