Molecule card · MolClass #49921
22412200
22412200: 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
- 22412200Mitochondrial Fusion · compound_name
- MolClass ID
- 49921
- InChIKey
- LYPXCTPZMMXXAV-UHFFFAOYSA-N
- Canonical SMILES
- c1cc(ccc1C2CC2c4nnc(n4(c3ccc(cc3)Cl))S)Cl
- Standard InChI
- InChI=1S/C17H13Cl2N3S/c18-11-3-1-10(2-4-11)14-9-15(14)16-20-21-17(23)22(16)13-7-5-12(19)6-8-13/h1-8,14-15H,9H2,(H,21,23)
- Stored Murcko scaffold
- n1nc(n(c1)-c2ccccc2)C3CC3c4ccccc4
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.
- 17386959#33837
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.373
- 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 · 22412200