Molecule card · MolClass #49902
22413556
22413556: 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
- 22413556Mitochondrial Fusion · compound_name
- MolClass ID
- 49902
- InChIKey
- ACDQXIPSEPODOU-UHFFFAOYSA-N
- Canonical SMILES
- Fc1ccccc1Sc3ccccc3(CNC2=NCCN2)
- Standard InChI
- InChI=1S/C16H16FN3S/c17-13-6-2-4-8-15(13)21-14-7-3-1-5-12(14)11-20-16-18-9-10-19-16/h1-8H,9-11H2,(H2,18,19,20)
- Stored Murcko scaffold
- N1=C(NCc2ccccc2Sc3ccccc3)NCC1
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.
- 22412749#49904
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 61.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.938
- 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 · 22413556