Molecule card · MolClass #48686
17505200
17505200: 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
- 17505200Mitochondrial Fusion · compound_name
- MolClass ID
- 48686
- InChIKey
- LLLWLBRNZOMFAT-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc1cnnc(c1c2(OC))SCC(=O)Nc3ccccc3
- Standard InChI
- InChI=1S/C18H17N3O3S/c1-23-14-9-8-12-10-19-21-18(16(12)17(14)24-2)25-11-15(22)20-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,22)
- Stored Murcko scaffold
- n1nc(SC[CH]Nc2ccccc2)c3ccccc3c1
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.
- 49716646#28674
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.072
- 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 · 17505200