Molecule card · MolClass #39246
4249125
4249125: 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
- 4249125Mitochondrial Fusion · compound_name
- MolClass ID
- 39246
- InChIKey
- MAHQKZVKHHRXNA-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3cnn(CCOC(=O)Cc1cccs1)c3(NC(=O)Cc2cccs2)
- Standard InChI
- InChI=1S/C20H21N3O5S2/c1-2-27-20(26)16-13-21-23(7-8-28-18(25)12-15-6-4-10-30-15)19(16)22-17(24)11-14-5-3-9-29-14/h3-6,9-10,13H,2,7-8,11-12H2,1H3,(H,22,24)
- Stored Murcko scaffold
- n1ccc(N[CH]Cc2sccc2)n1CCO[CH]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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 156 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 447.531 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.262
- 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 · 4249125