Molecule card · MolClass #45060
846542
846542: 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
- 846542Mitochondrial Fusion · compound_name
- MolClass ID
- 45060
- InChIKey
- CWTNSTKQFIFRKH-UHFFFAOYSA-N
- Canonical SMILES
- CCOc3ccccc3(NC(=O)CSc2nnc1c(CC)c(C)nc(N)n12)
- Standard InChI
- InChI=1S/C18H22N6O2S/c1-4-12-11(3)20-17(19)24-16(12)22-23-18(24)27-10-15(25)21-13-8-6-7-9-14(13)26-5-2/h6-9H,4-5,10H2,1-3H3,(H2,19,20)(H,21,25)
- Stored Murcko scaffold
- n1nc2ccncn2c1SC[CH]Nc3ccccc3
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.
- 842433#44284
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 132.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.473 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.213
- 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 · 846542