Molecule card · MolClass #48782
22416532
22416532: 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
- 22416532Mitochondrial Fusion · compound_name
- MolClass ID
- 48782
- InChIKey
- JZWAUKHDPUKGEV-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(NC(=O)C2=C(C)NC(=O)NC2(c1cc(C)cs1))
- Standard InChI
- InChI=1S/C18H19N3O3S/c1-10-8-14(25-9-10)16-15(11(2)19-18(23)21-16)17(22)20-12-6-4-5-7-13(12)24-3/h4-9,16H,1-3H3,(H,20,22)(H2,19,21,23)
- Stored Murcko scaffold
- s1cccc1C2N[CH]NC=C2[CH]Nc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.001
- 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 · 22416532