Molecule card · MolClass #15394
1339113
1339113: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14742804Mitochondrial Fusion · compound_name
- MolClass ID
- 15394
- InChIKey
- YHGFLTACVPSCNN-UHFFFAOYSA-N
- Canonical SMILES
- CCCc3cc(n2cnc1ccccc12)n4c5ccccc5(nc4(c3(C#N)))
- Standard InChI
- InChI=1S/C22H17N5/c1-2-7-15-12-21(26-14-24-17-8-3-5-10-19(17)26)27-20-11-6-4-9-18(20)25-22(27)16(15)13-23/h3-6,8-12,14H,2,7H2,1H3
- Stored Murcko scaffold
- n1cn(c2ccccc12)-c3cccc4nc5ccccc5n43
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.
- 14741152#28953
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 58.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.938
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1339113
Mitochondrial Fusion
Dataset #19 · 14742804