Molecule card · MolClass #50069
22408195
22408195: 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
- 22408195Mitochondrial Fusion · compound_name
- MolClass ID
- 50069
- InChIKey
- HCQWEAKUEYTKEF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC(N1CCN(CC1)Cc2ccc3OCOc3(c2))=S)c4cccc(c4)Br
- Standard InChI
- InChI=1S/C20H20BrN3O3S/c21-16-3-1-2-15(11-16)19(25)22-20(28)24-8-6-23(7-9-24)12-14-4-5-17-18(10-14)27-13-26-17/h1-5,10-11H,6-9,12-13H2,(H,22,25,28)
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)CN3CCN([CH]N[CH]c4ccccc4)CC3
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.
- 17504105#35111
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 462.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.773
- 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 · 22408195