Molecule card · MolClass #48303
17406984
17406984: 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
- 17406984Mitochondrial Fusion · compound_name
- MolClass ID
- 48303
- InChIKey
- NXRBSGFWHUWNRN-FPLPWBNLSA-N
- Canonical SMILES
- Cc1ccc(cc1)n4nnnc4(C=CNc2cc3OCOc3(cc2(C(C)=O)))
- Standard InChI
- InChI=1S/C19H17N5O3/c1-12-3-5-14(6-4-12)24-19(21-22-23-24)7-8-20-16-10-18-17(26-11-27-18)9-15(16)13(2)25/h3-10,20H,11H2,1-2H3/b8-7-
- Stored Murcko scaffold
- n1nc(C=CNc2ccc3OCOc3c2)n(n1)-c4ccccc4
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.
- 17406910#32464
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 91.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.817
- 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 · 17406984