Molecule card · MolClass #47348
24818363
24818363: 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
- 24818363Mitochondrial Fusion · compound_name
- MolClass ID
- 47348
- InChIKey
- JHVUZBPMWMFMIK-MDWZMJQESA-N
- Canonical SMILES
- COc1ccc(cc1)C=C(C#N)C(=O)C(C)(C)n2cncn2
- Standard InChI
- InChI=1S/C16H16N4O2/c1-16(2,20-11-18-10-19-20)15(21)13(9-17)8-12-4-6-14(22-3)7-5-12/h4-8,10-11H,1-3H3/b13-8+
- Stored Murcko scaffold
- n1cnn(c1)C[CH]C=Cc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.565
- 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 · 24818363