Molecule card · MolClass #45354
17403038
17403038: 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
- 17403038Mitochondrial Fusion · compound_name
- MolClass ID
- 45354
- InChIKey
- KFLKTJHKHXZHSZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C=2C=C(C(=O)N(Cc1ccccc1)C=2)Cl)N3CCOCC3
- Standard InChI
- InChI=1S/C17H17ClN2O3/c18-15-10-14(16(21)19-6-8-23-9-7-19)12-20(17(15)22)11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2
- Stored Murcko scaffold
- O1CCN([CH]C=2C=C[CH]N(C2)Cc3ccccc3)CC1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.782 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.381
- 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 · 17403038