Molecule card · MolClass #50770
17433005
17433005: 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
- 17433005Mitochondrial Fusion · compound_name
- MolClass ID
- 50770
- InChIKey
- KGYIPVJVONRXMV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCCc1ccccc1)Nc2cccc(c2)Cl
- Standard InChI
- InChI=1S/C16H17ClN2O/c17-14-9-4-10-15(12-14)19-16(20)18-11-5-8-13-6-2-1-3-7-13/h1-4,6-7,9-10,12H,5,8,11H2,(H2,18,19,20)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]NCCCc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.773 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.764
- 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 · 17433005