Molecule card · MolClass #46834
859826
859826: 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
- 859826Mitochondrial Fusion · compound_name
- MolClass ID
- 46834
- InChIKey
- RWGJAPWWTHBJOH-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccc(CCNCc2csc3nc1ccccc1n23)cc4(OC)
- Standard InChI
- InChI=1S/C20H21N3O2S/c1-24-18-8-7-14(11-19(18)25-2)9-10-21-12-15-13-26-20-22-16-5-3-4-6-17(16)23(15)20/h3-8,11,13,21H,9-10,12H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2n3c1scc3CNCCc4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 367.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.296
- 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 · 859826