Molecule card · MolClass #43114
24820692
24820692: 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
- 24820692Mitochondrial Fusion · compound_name
- MolClass ID
- 43114
- InChIKey
- OUVQWVWTGRDEAN-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c2cnn(c2(N))c4nc(c3ccccc3)c(CC(=O)O)s4
- Standard InChI
- InChI=1S/C21H18N4O3S/c1-28-15-9-7-13(8-10-15)16-12-23-25(20(16)22)21-24-19(14-5-3-2-4-6-14)17(29-21)11-18(26)27/h2-10,12H,11,22H2,1H3,(H,26,27)
- Stored Murcko scaffold
- n1cc(cn1-c2nc(cs2)-c3ccccc3)-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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 131.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.46 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.499
- 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 · 24820692