Molecule card · MolClass #52225
3717312
3717312: 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
- 3717312Mitochondrial Fusion · compound_name
- MolClass ID
- 52225
- InChIKey
- LWRVPLVNFMWCJA-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)c1ccccc1)SC4=Nc2ccccc2C(=O)N4(Cc3ccco3)
- Standard InChI
- InChI=1S/C22H18N2O3S/c1-15(20(25)16-8-3-2-4-9-16)28-22-23-19-12-6-5-11-18(19)21(26)24(22)14-17-10-7-13-27-17/h2-13,15H,14H2,1H3
- Stored Murcko scaffold
- N1=C(SC[CH]c2ccccc2)N([CH]c3ccccc13)Cc4occc4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.457 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.387
- 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 · 3717312