Molecule card · MolClass #48493
17508497
17508497: 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
- 17508497Mitochondrial Fusion · compound_name
- MolClass ID
- 48493
- InChIKey
- VEZYLHFKSMEEDS-XKULFLOYSA-N
- Canonical SMILES
- CC3=C(N=NC(C#N)=C(O)c1ccccc1)C(=O)N(c2ccccc2)N3(C)
- Standard InChI
- InChI=1S/C20H17N5O2/c1-14-18(20(27)25(24(14)2)16-11-7-4-8-12-16)23-22-17(13-21)19(26)15-9-5-3-6-10-15/h3-12,26H,1-2H3/b19-17-,23-22?
- Stored Murcko scaffold
- N(=NC1=CNN([CH]1)c2ccccc2)C=Cc3ccccc3
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.
- 17507342#31751
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.003
- 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 · 17508497