Molecule card · MolClass #48126
4251371
4251371: 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
- 4251371Mitochondrial Fusion · compound_name
- MolClass ID
- 48126
- InChIKey
- NSYNHLYYWBQJMB-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CC(=O)Nc3c4CS(=O)Cc4(nn3(c2cccc(C)c2(C)))
- Standard InChI
- InChI=1S/C22H23N3O3S/c1-14-5-4-6-20(15(14)2)25-22(18-12-29(27)13-19(18)24-25)23-21(26)11-16-7-9-17(28-3)10-8-16/h4-10H,11-13H2,1-3H3,(H,23,26)
- Stored Murcko scaffold
- n1c2c(c(N[CH]Cc3ccccc3)n1-c4ccccc4)CSC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.503 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.054
- 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 · 4251371