Molecule card · MolClass #48398
849941
849941: 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
- 849941Mitochondrial Fusion · compound_name
- MolClass ID
- 48398
- InChIKey
- JPUBMECPJVTNOW-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)Cc1c(C)c2c(C)nnc2(oc1(O))
- Standard InChI
- InChI=1S/C12H14N2O4/c1-4-17-9(15)5-8-6(2)10-7(3)13-14-11(10)18-12(8)16/h16H,4-5H2,1-3H3
- Stored Murcko scaffold
- n1nc-2occcc2c1
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
- 5
- 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
- 85.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.914
- 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 · 849941