Molecule card · MolClass #40439
4255475
4255475: 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
- 4255475Mitochondrial Fusion · compound_name
- MolClass ID
- 40439
- InChIKey
- UUNXEQBSBBXKBH-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2C(=O)NC(=NC2(c1ccco1))N3CCOCC3
- Standard InChI
- InChI=1S/C15H19N3O5/c1-2-22-14(20)11-12(10-4-3-7-23-10)16-15(17-13(11)19)18-5-8-21-9-6-18/h3-4,7,11-12H,2,5-6,8-9H2,1H3,(H,16,17,19)
- Stored Murcko scaffold
- N1=C(N[CH]CC1c2occc2)N3CCOCC3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.2
- 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 · 4255475