Molecule card · MolClass #45212
24785190
24785190: 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
- 24785190Mitochondrial Fusion · compound_name
- MolClass ID
- 45212
- InChIKey
- ADPHJKOVHBPFQN-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN(Cc2cn(C)nc2(c1cccc(c1)Cl))C3CCS(=O)(=O)C3
- Standard InChI
- InChI=1S/C18H22ClN3O2S/c1-3-8-22(17-7-9-25(23,24)13-17)12-15-11-21(2)20-18(15)14-5-4-6-16(19)10-14/h3-6,10-11,17H,1,7-9,12-13H2,2H3
- Stored Murcko scaffold
- n1[nH]cc(c1-c2ccccc2)CNC3CSCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.906 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.333
- 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 · 24785190