Molecule card · MolClass #48817
22407486
22407486: 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
- 22407486Mitochondrial Fusion · compound_name
- MolClass ID
- 48817
- InChIKey
- CBXZCXFSSRYOGA-UHFFFAOYSA-N
- Canonical SMILES
- CN(C(NC1CCCCC1)=S)C2(CCCCC2(=O))c3ccccc3Cl
- Standard InChI
- InChI=1S/C20H27ClN2OS/c1-23(19(25)22-15-9-3-2-4-10-15)20(14-8-7-13-18(20)24)16-11-5-6-12-17(16)21/h5-6,11-12,15H,2-4,7-10,13-14H2,1H3,(H,22,25)
- Stored Murcko scaffold
- [N]([CH]NC1CCCCC1)C2([CH]CCCC2)c3ccccc3
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
- 3
- 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
- 64.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.961 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.145
- 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 · 22407486