Molecule card · MolClass #50224
22402484
22402484: 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
- 22402484Mitochondrial Fusion · compound_name
- MolClass ID
- 50224
- InChIKey
- NZZKHBAIOKVFPR-QGOAFFKASA-N
- Canonical SMILES
- COc3ccccc3(C(=O)NC(C=C2N(C)c1ccccc1C2(C)(C))=S)
- Standard InChI
- InChI=1S/C21H22N2O2S/c1-21(2)15-10-6-7-11-16(15)23(3)18(21)13-19(26)22-20(24)14-9-5-8-12-17(14)25-4/h5-13H,1-4H3,(H,22,24,26)/b18-13+
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N[CH]C=C2Nc3ccccc3C2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.478 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.386
- 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 · 22402484