Molecule card · MolClass #49142
24820788
24820788: 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
- 24820788Mitochondrial Fusion · compound_name
- MolClass ID
- 49142
- InChIKey
- CMQRVSPKRIIKTM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N2N=C(C#N)C(=CC2(=O))Cl
- Standard InChI
- InChI=1S/C12H8ClN3O2/c1-18-9-4-2-8(3-5-9)16-12(17)6-10(13)11(7-14)15-16/h2-6H,1H3
- Stored Murcko scaffold
- N1=CC=C[CH]N1c2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.664 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.897
- 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 · 24820788