Molecule card · MolClass #46674
22409144
22409144: 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
- 22409144Mitochondrial Fusion · compound_name
- MolClass ID
- 46674
- InChIKey
- HJSMEMZWPYUERT-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccccc3(CNC(=O)CSc2nnc1c(cc(cn12)C(F)(F)F)Cl)
- Standard InChI
- InChI=1S/C17H14ClF3N4O2S/c1-27-13-5-3-2-4-10(13)7-22-14(26)9-28-16-24-23-15-12(18)6-11(8-25(15)16)17(19,20)21/h2-6,8H,7,9H2,1H3,(H,22,26)
- Stored Murcko scaffold
- n1nc2ccccn2c1SC[CH]NCc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.834 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.606
- 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 · 22409144