Molecule card · MolClass #48680
4244763
4244763: 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
- 4244763Mitochondrial Fusion · compound_name
- MolClass ID
- 48680
- InChIKey
- WZQKAYDNQHZEQS-SILNSSARSA-N
- Canonical SMILES
- CC2=C(C#N)C(=O)N(CCCO)C(=O)C2(=Nc1ccc(cc1)N(C)C)
- Standard InChI
- InChI=1S/C18H20N4O3/c1-12-15(11-19)17(24)22(9-4-10-23)18(25)16(12)20-13-5-7-14(8-6-13)21(2)3/h5-8,23H,4,9-10H2,1-3H3/b20-16-
- 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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.418
- 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 · 4244763