Molecule card · MolClass #44522
14718894
14718894: 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
- 14718894Mitochondrial Fusion · compound_name
- MolClass ID
- 44522
- InChIKey
- GSXYOSZLTHUBLG-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc(NN=C1C(=O)CC(C)(C)CC1(=O))c(c2)OC
- Standard InChI
- InChI=1S/C16H20N2O4/c1-16(2)8-12(19)15(13(20)9-16)18-17-11-6-5-10(21-3)7-14(11)22-4/h5-7,17H,8-9H2,1-4H3
- Stored Murcko scaffold
- N(Nc1ccccc1)=C2[CH]CCC[CH]2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.342 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.825
- 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 · 14718894