Molecule card · MolClass #46921
17411585
17411585: 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
- 17411585Mitochondrial Fusion · compound_name
- MolClass ID
- 46921
- InChIKey
- HDDXEITYHLPDCF-UHFFFAOYSA-N
- Canonical SMILES
- O=C3CCCC=4N=C1c5ccccc5(C(=O)C1C(c2ccc(cc2)Cl)C3=4)
- Standard InChI
- InChI=1S/C22H16ClNO2/c23-13-10-8-12(9-11-13)18-19-16(6-3-7-17(19)25)24-21-14-4-1-2-5-15(14)22(26)20(18)21/h1-2,4-5,8-11,18,20H,3,6-7H2
- Stored Murcko scaffold
- N=1C2=C([CH]CCC2)C(c3ccccc3)C4[CH]c5ccccc5C14
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.822 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.987
- 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 · 17411585