Molecule card · MolClass #39742
14746765
14746765: 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
- 14746765Mitochondrial Fusion · compound_name
- MolClass ID
- 39742
- InChIKey
- OKUMVCAUWMFTTR-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CCN1CC(=O)C(=C1(N))c2nc(cs2)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C18H20ClN3OS/c1-11(2)7-8-22-9-15(23)16(17(22)20)18-21-14(10-24-18)12-3-5-13(19)6-4-12/h3-6,10-11H,7-9,20H2,1-2H3
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)C3=CNC[CH]3
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
- 87.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.891 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.816
- 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 · 14746765