Molecule card · MolClass #38905
14733618
14733618: 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
- 14733618Mitochondrial Fusion · compound_name
- MolClass ID
- 38905
- InChIKey
- XYIQNAQIJIAQFL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)CC(Cn1nnnc1S)c2ccccc2
- Standard InChI
- InChI=1S/C11H12N4O2S/c16-10(17)6-9(8-4-2-1-3-5-8)7-15-11(18)12-13-14-15/h1-5,9H,6-7H2,(H,16,17)(H,12,14,18)
- Stored Murcko scaffold
- n1ncn(n1)CCc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.876
- 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 · 14733618