Molecule card · MolClass #37791
17411545
17411545: 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
- 17411545Mitochondrial Fusion · compound_name
- MolClass ID
- 37791
- InChIKey
- WUQGIMAERBVRGJ-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)N3C(C=2c4cc(ccc4(NC(C)(C)C=2S3))OC)=S
- Standard InChI
- InChI=1S/C20H20N2O2S2/c1-20(2)18-17(15-11-14(24-4)8-9-16(15)21-20)19(25)22(26-18)12-6-5-7-13(10-12)23-3/h5-11,21H,1-4H3
- Stored Murcko scaffold
- S1C2=C([CH]N1c3ccccc3)c4ccccc4NC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.518 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.38
- 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 · 17411545