Molecule card · MolClass #47157
14723691
14723691: 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
- 14723691Mitochondrial Fusion · compound_name
- MolClass ID
- 47157
- InChIKey
- LAYSPIWBHGUEEU-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)OC(=O)CSc3nc1cccnc1n3(c2ccc(F)cc2)
- Standard InChI
- InChI=1S/C17H16FN3O2S/c1-11(2)23-15(22)10-24-17-20-14-4-3-9-19-16(14)21(17)13-7-5-12(18)6-8-13/h3-9,11H,10H2,1-2H3
- Stored Murcko scaffold
- n1cccc2ncn(-c3ccccc3)c12
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.
- 49649179#31991
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
- 82.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.897
- 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 · 14723691