Molecule card · MolClass #50675
17504668
17504668: 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
- 17504668Mitochondrial Fusion · compound_name
- MolClass ID
- 50675
- InChIKey
- RWSCJXNIPLBNBL-QWGLIZDWSA-N
- Canonical SMILES
- CCCN3C(=O)C(=CC=C1C=CN(CC)c2ccccc12)SC3=S
- Standard InChI
- InChI=1S/C19H20N2OS2/c1-3-12-21-18(22)17(24-19(21)23)10-9-14-11-13-20(4-2)16-8-6-5-7-15(14)16/h5-11,13H,3-4,12H2,1-2H3/b14-9+,17-10+
- Stored Murcko scaffold
- [N]1[CH]SC([CH]1)=CC=C2C=CNc3ccccc23
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.
No other molecules currently have this stored scaffold.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.508 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.715
- 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 · 17504668