Molecule card · MolClass #45334
17514491
17514491: 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
- 17514491Mitochondrial Fusion · compound_name
- MolClass ID
- 45334
- InChIKey
- WWURDPCILFJHQC-CAOOACKPSA-N
- Canonical SMILES
- CC(C)(C)C3=Nn1cnnc1N(N=Cc2ccc(O)cc2)C3(=O)
- Standard InChI
- InChI=1S/C15H16N6O2/c1-15(2,3)12-13(23)21(14-18-16-9-20(14)19-12)17-8-10-4-6-11(22)7-5-10/h4-9,22H,1-3H3/b17-8+
- Stored Murcko scaffold
- n1nc2n(N=C[CH]N2N=Cc3ccccc3)c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.928
- 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 · 17514491