Molecule card · MolClass #49782
24812508
24812508: 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
- 24812508Mitochondrial Fusion · compound_name
- MolClass ID
- 49782
- InChIKey
- RYUPDCVEIASATL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)c(c1)NC(N(Cc2ccco2)C(C)c3cccs3)=S
- Standard InChI
- InChI=1S/C20H22N2OS2/c1-14-8-9-15(2)18(12-14)21-20(24)22(13-17-6-4-10-23-17)16(3)19-7-5-11-25-19/h4-12,16H,13H2,1-3H3,(H,21,24)
- Stored Murcko scaffold
- o1cccc1CN([CH]Nc2ccccc2)Cc3sccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.534 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.622
- 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 · 24812508