Molecule card · MolClass #47888
17387712
17387712: 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
- 17387712Mitochondrial Fusion · compound_name
- MolClass ID
- 47888
- InChIKey
- AGIHTEBHIYITCA-VOTSOKGWSA-N
- Canonical SMILES
- CCn2nc(C)c(NC(=O)C=Cc1cnn(C)c1)c2(C)
- Standard InChI
- InChI=1S/C14H19N5O/c1-5-19-11(3)14(10(2)17-19)16-13(20)7-6-12-8-15-18(4)9-12/h6-9H,5H2,1-4H3,(H,16,20)/b7-6+
- Stored Murcko scaffold
- n1cc(C=C[CH]Nc2cn[nH]c2)c[nH]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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 64.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.498
- 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 · 17387712