Molecule card · MolClass #41893
22415015
22415015: 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
- 22415015Mitochondrial Fusion · compound_name
- MolClass ID
- 41893
- InChIKey
- NLJMPZLJRDIZQW-MDWZMJQESA-N
- Canonical SMILES
- Cc1ccc(O)c(c1)N=Cc2cccs2
- Standard InChI
- InChI=1S/C12H11NOS/c1-9-4-5-12(14)11(7-9)13-8-10-3-2-6-15-10/h2-8,14H,1H3/b13-8+
- Stored Murcko scaffold
- N(=Cc1sccc1)c2ccccc2
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.
- 24822160#27713
- 17413045#40906
- 22415096#43527
- 22405069#46292
- Cc1ccsc1C=Nc1ccc(Br)cc1C(O)=O#152216
- Cc1ccc(cc1Cl)N=Cc1sccc1#154699
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 217.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.469
- 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 · 22415015