Molecule card · MolClass #41474
4254977
4254977: 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
- 4254977Mitochondrial Fusion · compound_name
- MolClass ID
- 41474
- InChIKey
- MTNHOOCTRPTNDW-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CC2=C(C)c3c(C)nn(c1ccccc1)c3(OC2(=O))
- Standard InChI
- InChI=1S/C18H18N2O4/c1-4-23-15(21)10-14-11(2)16-12(3)19-20(17(16)24-18(14)22)13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3
- Stored Murcko scaffold
- n1cc2C=C[CH]Oc2n1-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.
- 2070273#15688
- 24792727#32182
- 14720877#43868
- BTB 06791#80333
- CCCC1=CC(=O)Oc2n(nc(C)c12)c1ccccc1#154268
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.347 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.302
- 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 · 4254977