Molecule card · MolClass #49769
24783200
24783200: 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
- 24783200Mitochondrial Fusion · compound_name
- MolClass ID
- 49769
- InChIKey
- WFBPUVKZXHRVHX-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1ccc(cc1)C2NC(CC(=N2)c3cccs3)c4ccccc4(O)
- Standard InChI
- InChI=1S/C22H20N2O3S/c1-27-22(26)15-10-8-14(9-11-15)21-23-17(16-5-2-3-6-19(16)25)13-18(24-21)20-7-4-12-28-20/h2-12,17,21,23,25H,13H2,1H3
- Stored Murcko scaffold
- N1=C(c2sccc2)CC(NC1c3ccccc3)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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.473 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.458
- 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 · 24783200