Molecule card · MolClass #41509
4259887
4259887: 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
- 4259887Mitochondrial Fusion · compound_name
- MolClass ID
- 41509
- InChIKey
- ZHOXCPCRQLGLIL-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=NN(c1ccc(cc1)OC)C(=O)c3c(N)scc23
- Standard InChI
- InChI=1S/C16H15N3O4S/c1-3-23-16(21)13-11-8-24-14(17)12(11)15(20)19(18-13)9-4-6-10(22-2)7-5-9/h4-8H,3,17H2,1-2H3
- Stored Murcko scaffold
- N1=Cc2cscc2[CH]N1c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.638
- 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 · 4259887