Molecule card · MolClass #44350
14727393
14727393: 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
- 14727393Mitochondrial Fusion · compound_name
- MolClass ID
- 44350
- InChIKey
- YYTGPIRGEJLTHD-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c1ccc(cc1)Cl)N3c5ccccc5(Oc2nc4ccccc4(nc23))
- Standard InChI
- InChI=1S/C20H12ClN3O3S/c21-13-9-11-14(12-10-13)28(25,26)24-17-7-3-4-8-18(17)27-20-19(24)22-15-5-1-2-6-16(15)23-20/h1-12H
- Stored Murcko scaffold
- n1c2Oc3ccccc3N(Sc4ccccc4)c2nc5ccccc15
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.
- 14727431#44181
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.847 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.441
- 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 · 14727393