Molecule card · MolClass #45732
4261046
4261046: 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
- 4261046Mitochondrial Fusion · compound_name
- MolClass ID
- 45732
- InChIKey
- BMTOXJGOEYQBOF-CMDGGOBGSA-N
- Canonical SMILES
- CN(C)C=CC2=C(C#N)C(=O)N=CN2(Cc1ccccc1)
- Standard InChI
- InChI=1S/C16H16N4O/c1-19(2)9-8-15-14(10-17)16(21)18-12-20(15)11-13-6-4-3-5-7-13/h3-9,12H,11H2,1-2H3/b9-8+
- Stored Murcko scaffold
- N=1[CH]C=CN(C1)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
- 5
- 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
- 59.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.796
- 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 · 4261046