Molecule card · MolClass #43191
14731837
14731837: 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
- 14731837Mitochondrial Fusion · compound_name
- MolClass ID
- 43191
- InChIKey
- NYUUHYMHFBYXFM-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC=CC2=NC(=CC(=O)N12)CSc4nc5nncc5(c(O)n4(c3ccccc3Cl))
- Standard InChI
- InChI=1S/C21H15ClN6O2S/c1-12-5-4-8-17-24-13(9-18(29)27(12)17)11-31-21-25-19-14(10-23-26-19)20(30)28(21)16-7-3-2-6-15(16)22/h2-10,30H,11H2,1H3
- Stored Murcko scaffold
- n1nc-2nc(SCC=3N=C4C=CC=CN4[CH]C3)n(cc2c1)-c5ccccc5
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
- 7
- 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
- 121.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 450.903 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.95
- 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 · 14731837