Molecule card · MolClass #37114
4250726
4250726: 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
- 4250726Mitochondrial Fusion · compound_name
- MolClass ID
- 37114
- InChIKey
- LUHNFFOVRBLDBW-JZJYNLBNSA-N
- Canonical SMILES
- Cc2ncc(CO)c3C=C(C(N)=O)C(=Nc1ccccc1)Oc23
- Standard InChI
- InChI=1S/C17H15N3O3/c1-10-15-13(11(9-21)8-19-10)7-14(16(18)22)17(23-15)20-12-5-3-2-4-6-12/h2-8,21H,9H2,1H3,(H2,18,22)/b20-17-
- Stored Murcko scaffold
- n1ccc2C=CC(=Nc3ccccc3)Oc2c1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.489
- 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 · 4250726