Molecule card · MolClass #41167
24819482
24819482: 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
- 24819482Mitochondrial Fusion · compound_name
- MolClass ID
- 41167
- InChIKey
- OKQCUJDGJXQYDB-CMDGGOBGSA-N
- Canonical SMILES
- COc1ccc(cc1)NC=Cc2nc(nnc2(C))SC
- Standard InChI
- InChI=1S/C14H16N4OS/c1-10-13(16-14(20-3)18-17-10)8-9-15-11-4-6-12(19-2)7-5-11/h4-9,15H,1-3H3/b9-8+
- Stored Murcko scaffold
- n1ncc(nc1)C=CNc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.845
- 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 · 24819482