Molecule card · MolClass #50220
22402850
22402850: 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
- 22402850Mitochondrial Fusion · compound_name
- MolClass ID
- 50220
- InChIKey
- XRVFNSGNRHTPDJ-UHFFFAOYSA-N
- Canonical SMILES
- C1CCC(CC1)NC(NCc2ccc(cc2)Cl)=S
- Standard InChI
- InChI=1S/C14H19ClN2S/c15-12-8-6-11(7-9-12)10-16-14(18)17-13-4-2-1-3-5-13/h6-9,13H,1-5,10H2,(H2,16,17,18)
- Stored Murcko scaffold
- c1ccc(cc1)CN[CH]NC2CCCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.834 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.285
- 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 · 22402850