Molecule card · MolClass #47496
4247756
4247756: 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
- 4247756Mitochondrial Fusion · compound_name
- MolClass ID
- 47496
- InChIKey
- WGISMRMFVNLHTL-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)c2nn3c(C)cc(C)nc3(c2(C(=O)O))
- Standard InChI
- InChI=1S/C16H15N3O3/c1-9-7-10(2)19-15(17-9)13(16(20)21)14(18-19)11-5-4-6-12(8-11)22-3/h4-8H,1-3H3,(H,20,21)
- Stored Murcko scaffold
- n1cccn2nc(cc12)-c3ccccc3
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
- 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
- 76.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.475
- 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 · 4247756