Molecule card · MolClass #44219
22403578
22403578: 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
- 22403578Mitochondrial Fusion · compound_name
- MolClass ID
- 44219
- InChIKey
- QUSKWMTYAAPXGX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc2nnc1NCCCn12)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C13H13ClN4OS/c14-10-4-2-9(3-5-10)11(19)8-20-13-17-16-12-15-6-1-7-18(12)13/h2-5H,1,6-8H2,(H,15,16)
- Stored Murcko scaffold
- n1nc2NCCCn2c1SC[CH]c3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.788 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.045
- 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 · 22403578