Molecule card · MolClass #50041
22409058
22409058: 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
- 22409058Mitochondrial Fusion · compound_name
- MolClass ID
- 50041
- InChIKey
- KVUOWBRMJLBTPK-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccc(cc4(CSC3=Nc1ccccc1C(=O)N3(c2ccccc2(C))))C(C)=O
- Standard InChI
- InChI=1S/C25H22N2O3S/c1-16-8-4-7-11-22(16)27-24(29)20-9-5-6-10-21(20)26-25(27)31-15-19-14-18(17(2)28)12-13-23(19)30-3/h4-14H,15H2,1-3H3
- Stored Murcko scaffold
- N1=C(SCc2ccccc2)N([CH]c3ccccc13)c4ccccc4
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.
- 22409176#50046
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
- 84.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.521 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.62
- 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 · 22409058