Molecule card · MolClass #50259
22400408
22400408: 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
- 22400408Mitochondrial Fusion · compound_name
- MolClass ID
- 50259
- InChIKey
- UBLWBMSYIDUOOE-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(OC)c(c1)C2C=C(N=C(N2)S)C45(CC3CC(CC(C3)C4)C5)
- Standard InChI
- InChI=1S/C22H28N2O2S/c1-25-16-3-4-19(26-2)17(8-16)18-9-20(24-21(27)23-18)22-10-13-5-14(11-22)7-15(6-13)12-22/h3-4,8-9,13-15,18H,5-7,10-12H2,1-2H3,(H2,23,24,27)
- Stored Murcko scaffold
- N1=CNC(C=C1C23CC4CC(CC(C4)C2)C3)c5ccccc5
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.
- 17513058#50427
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.537 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.046
- 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 · 22400408