Molecule card · MolClass #46923
17401620
17401620: 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
- 17401620Mitochondrial Fusion · compound_name
- MolClass ID
- 46923
- InChIKey
- PDRGDRQVKOPWFY-UHFFFAOYSA-N
- Canonical SMILES
- Nc1nc(cn1(N))c2ccccc2
- Standard InChI
- InChI=1S/C9H10N4/c10-9-12-8(6-13(9)11)7-4-2-1-3-5-7/h1-6H,11H2,(H2,10,12)
- Stored Murcko scaffold
- n1c[nH]cc1-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.
- 106232-36-4#4246
- 111380-08-6#4493
- 14953-63-0#8346
- 24828349#39529
- 24825739#44407
- 24812901#44643
- 857098#46510
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 174.203 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.264
- 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 · 17401620