Molecule card · MolClass #46579
16952749
16952749: 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
- 16952749Mitochondrial Fusion · compound_name
- MolClass ID
- 46579
- InChIKey
- JEKBQPQHBREVFS-XNTDXEJSSA-N
- Canonical SMILES
- COc1ccc(cc1N3C(=O)C(=Cc2c(C)ccs2)N=C3SCC(=O)NC4CC4)Cl
- Standard InChI
- InChI=1S/C21H20ClN3O3S2/c1-12-7-8-29-18(12)10-15-20(27)25(16-9-13(22)3-6-17(16)28-2)21(24-15)30-11-19(26)23-14-4-5-14/h3,6-10,14H,4-5,11H2,1-2H3,(H,23,26)/b15-10+
- Stored Murcko scaffold
- N=1C(=Cc2sccc2)[CH]N(C1SC[CH]NC3CC3)c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 461.988 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.984
- 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 · 16952749