Molecule card · MolClass #48176
24817616
24817616: 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
- 24817616Mitochondrial Fusion · compound_name
- MolClass ID
- 48176
- InChIKey
- GBVHLGAGVQFALP-WQLSENKSSA-N
- Canonical SMILES
- CN(C)C=C(C(=O)c1ccccc1)n2cncn2
- Standard InChI
- InChI=1S/C13H14N4O/c1-16(2)8-12(17-10-14-9-15-17)13(18)11-6-4-3-5-7-11/h3-10H,1-2H3/b12-8-
- Stored Murcko scaffold
- n1cnn(c1)[CH][CH]c2ccccc2
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.
- 7975028#51968
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 51.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.038
- 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 · 24817616