Molecule card · MolClass #40271
17388343
17388343: 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
- 17388343Mitochondrial Fusion · compound_name
- MolClass ID
- 40271
- InChIKey
- CCPCKLDLCGDBJZ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C1=CC(C(=O)OCC)=C2C=CC=CN2(C1(=O))
- Standard InChI
- InChI=1S/C15H15NO5/c1-3-20-14(18)10-9-11(15(19)21-4-2)13(17)16-8-6-5-7-12(10)16/h5-9H,3-4H2,1-2H3
- Stored Murcko scaffold
- C1=C[CH]N2C=CC=CC2=C1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.996
- 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 · 17388343