Molecule card · MolClass #40518
844711
844711: 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
- 844711Mitochondrial Fusion · compound_name
- MolClass ID
- 40518
- InChIKey
- YTXOFXXWEMIXEL-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(Nn1cnnc1)c2ccccc2Cl
- Standard InChI
- InChI=1S/C8H7ClN4O2S/c9-7-3-1-2-4-8(7)16(14,15)12-13-5-10-11-6-13/h1-6,12H
- Stored Murcko scaffold
- n1ncn(c1)NSc2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.686 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.455
- 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 · 844711