Molecule card · MolClass #46568
24791600
24791600: 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
- 24791600Mitochondrial Fusion · compound_name
- MolClass ID
- 46568
- InChIKey
- DICVPIAHQAHWLN-OEAKJJBVSA-N
- Canonical SMILES
- COC(=O)Cc2nn(c(O)c2(C(C)=Nc1ccc(C)cc1))c4nc3ccccc3s4
- Standard InChI
- InChI=1S/C22H20N4O3S/c1-13-8-10-15(11-9-13)23-14(2)20-17(12-19(27)29-3)25-26(21(20)28)22-24-16-6-4-5-7-18(16)30-22/h4-11,28H,12H2,1-3H3/b23-14+
- Stored Murcko scaffold
- N(=Cc1cnn(c1)-c2nc3ccccc3s2)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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.486 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.751
- 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 · 24791600