Molecule card · MolClass #45797
14726569
14726569: 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
- 14726569Mitochondrial Fusion · compound_name
- MolClass ID
- 45797
- InChIKey
- QEDXKLRXKMRXLQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C3CC(Nc1ccccc1)C(=O)N3(Cc2ccccc2)
- Standard InChI
- InChI=1S/C17H16N2O2/c20-16-11-15(18-14-9-5-2-6-10-14)17(21)19(16)12-13-7-3-1-4-8-13/h1-10,15,18H,11-12H2
- Stored Murcko scaffold
- c1ccc(cc1)NC2[CH]N([CH]C2)Cc3ccccc3
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.
- 14739829#47514
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.714
- 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 · 14726569