Molecule card · MolClass #42676
17409304
17409304: 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
- 17409304Mitochondrial Fusion · compound_name
- MolClass ID
- 42676
- InChIKey
- WRNRNAJPWBNTPX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)CC3CSc4nc2ccccc2n34
- Standard InChI
- InChI=1S/C17H16N2O2S2/c1-12-6-8-14(9-7-12)23(20,21)11-13-10-22-17-18-15-4-2-3-5-16(15)19(13)17/h2-9,13H,10-11H2,1H3
- Stored Murcko scaffold
- n1c2SCC(n2c3ccccc13)CSc4ccccc4
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.
- 17504856#42816
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.454 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.84
- 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 · 17409304