Molecule card · MolClass #48903
24827846
24827846: 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
- 24827846Mitochondrial Fusion · compound_name
- MolClass ID
- 48903
- InChIKey
- GHKXGQLUNORSBI-CAPFRKAQSA-N
- Canonical SMILES
- COc2ccccc2(NN=C(C(C)=O)C(Nc1ccccc1)=S)
- Standard InChI
- InChI=1S/C17H17N3O2S/c1-12(21)16(17(23)18-13-8-4-3-5-9-13)20-19-14-10-6-7-11-15(14)22-2/h3-11,19H,1-2H3,(H,18,23)/b20-16+
- Stored Murcko scaffold
- N(=C[CH]Nc1ccccc1)Nc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.403 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.453
- 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 · 24827846