Molecule card · MolClass #45811
24818929
24818929: 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
- 24818929Mitochondrial Fusion · compound_name
- MolClass ID
- 45811
- InChIKey
- WUHVDJYRZXPEML-GDNBJRDFSA-N
- Canonical SMILES
- Cc1cc(C)n(n1)C(=CN(C)C)C(=O)c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C16H18ClN3O/c1-11-9-12(2)20(18-11)15(10-19(3)4)16(21)13-5-7-14(17)8-6-13/h5-10H,1-4H3/b15-10-
- Stored Murcko scaffold
- n1cccn1[CH][CH]c2ccccc2
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.
- 24818975#47404
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.787 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.934
- 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 · 24818929