Molecule card · MolClass #52275
3712240
3712240: 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
- 3712240Mitochondrial Fusion · compound_name
- MolClass ID
- 52275
- InChIKey
- ZRGSCGXHLIYIJC-UHFFFAOYSA-N
- Canonical SMILES
- COc3cc(c(C)cc3(NC(=O)CSc2nnc(c1ccco1)n2(CC(C)C)))Cl
- Standard InChI
- InChI=1S/C20H23ClN4O3S/c1-12(2)10-25-19(16-6-5-7-28-16)23-24-20(25)29-11-18(26)22-15-8-13(3)14(21)9-17(15)27-4/h5-9,12H,10-11H2,1-4H3,(H,22,26)
- Stored Murcko scaffold
- n1nc([nH]c1SC[CH]Nc2ccccc2)-c3occc3
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.
- 847913#52491
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.941 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.072
- 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 · 3712240