Molecule card · MolClass #36001
24821163
24821163: 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
- 24821163Mitochondrial Fusion · compound_name
- MolClass ID
- 36001
- InChIKey
- WDQCSKQKXTWPGJ-UHFFFAOYSA-N
- Canonical SMILES
- CN2OC(CC2(c1ccccc1))CN3C=C(C#N)C(=O)N(C)C3(=O)
- Standard InChI
- InChI=1S/C17H18N4O3/c1-19-16(22)13(9-18)10-21(17(19)23)11-14-8-15(20(2)24-14)12-6-4-3-5-7-12/h3-7,10,14-15H,8,11H2,1-2H3
- Stored Murcko scaffold
- [N]1[CH]C=CN([CH]1)CC2ONC(c3ccccc3)C2
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.
- 24820484#36119
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.608
- 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 · 24821163