Molecule card · MolClass #45908
14742780
14742780: 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
- 14742780Mitochondrial Fusion · compound_name
- MolClass ID
- 45908
- InChIKey
- IZURVSTVECBPBQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc3nc(NCc1cccs1)nn3(c(C)c2Cl)
- Standard InChI
- InChI=1S/C12H12ClN5S/c1-7-10(13)8(2)18-12(15-7)16-11(17-18)14-6-9-4-3-5-19-9/h3-5H,6H2,1-2H3,(H,14,17)
- Stored Murcko scaffold
- n1cccn2nc(nc12)NCc3sccc3
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.
- 864998#27320
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.777 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.835
- 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 · 14742780