Molecule card · MolClass #36542
16953988
16953988: 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
- 16953988Mitochondrial Fusion · compound_name
- MolClass ID
- 36542
- InChIKey
- BYWVFEWYYYHRPI-UHFFFAOYSA-N
- Canonical SMILES
- OCC2(CO)(COC(=O)C(NNc1ccccc1Cl)=N2)
- Standard InChI
- InChI=1S/C12H14ClN3O4/c13-8-3-1-2-4-9(8)15-16-10-11(19)20-7-12(5-17,6-18)14-10/h1-4,15,17-18H,5-7H2,(H,14,16)
- Stored Murcko scaffold
- N1=C([CH]OCC1)NNc2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.711 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.154
- 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 · 16953988