Molecule card · MolClass #42637
17514984
17514984: 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
- 17514984Mitochondrial Fusion · compound_name
- MolClass ID
- 42637
- InChIKey
- QREAJHCTKAQKPY-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)NC2(Nc1cccc(c1)Cl)(Oc3ccccc3(O2))
- Standard InChI
- InChI=1S/C16H15ClN2O4/c1-2-21-15(20)19-16(18-12-7-5-6-11(17)10-12)22-13-8-3-4-9-14(13)23-16/h3-10,18H,2H2,1H3,(H,19,20)
- Stored Murcko scaffold
- O1c2ccccc2OC1Nc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.755 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.419
- 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 · 17514984