Molecule card · MolClass #39365
17509405
17509405: 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
- 17509405Mitochondrial Fusion · compound_name
- MolClass ID
- 39365
- InChIKey
- YUUUHELIQRXUKA-UHFFFAOYSA-N
- Canonical SMILES
- O=C4C=C(CSc3nc1ccccc1c(NCc2ccccc2)n3)N=C5C=CC(=CN45)Cl
- Standard InChI
- InChI=1S/C24H18ClN5OS/c25-17-10-11-21-27-18(12-22(31)30(21)14-17)15-32-24-28-20-9-5-4-8-19(20)23(29-24)26-13-16-6-2-1-3-7-16/h1-12,14H,13,15H2,(H,26,28,29)
- Stored Murcko scaffold
- n1c(nc(NCc2ccccc2)c3ccccc13)SCC=4N=C5C=CC=CN5[CH]C4
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.
- 17509645#40734
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 459.953 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.908
- 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 · 17509405