Molecule card · MolClass #43898
4246877
4246877: 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
- 4246877Mitochondrial Fusion · compound_name
- MolClass ID
- 43898
- InChIKey
- XNLDSALKXMOTER-JXAWBTAJSA-N
- Canonical SMILES
- CC2=C(C#N)C(=O)N(C)C(=O)C2(=Nc1ccc(cc1)N(C)C)
- Standard InChI
- InChI=1S/C16H16N4O2/c1-10-13(9-17)15(21)20(4)16(22)14(10)18-11-5-7-12(8-6-11)19(2)3/h5-8H,1-4H3/b18-14-
- Stored Murcko scaffold
- [N]1[CH]C=CC(=Nc2ccccc2)[CH]1
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
- 6
- 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
- 76.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.769
- 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 · 4246877