Molecule card · MolClass #51532
14739167
14739167: 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
- 14739167Mitochondrial Fusion · compound_name
- MolClass ID
- 51532
- InChIKey
- QQJIYKXTEMDJFM-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc3c(C)nc(Nc1nc(C)c(C)c(O)n1)nc3(c2)
- Standard InChI
- InChI=1S/C16H17N5O2/c1-8-9(2)17-16(20-14(8)22)21-15-18-10(3)12-6-5-11(23-4)7-13(12)19-15/h5-7H,1-4H3,(H2,17,18,19,20,21,22)
- Stored Murcko scaffold
- n1cccnc1Nc2ncc3ccccc3n2
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.
- 1502667#17126
- 14723109#51906
- Cc1cc(O)nc(Nc2nc(C)c3cc(C)c(C)cc3n2)n1#151196
- Cc1cc(C)c2nc(Nc3nc(O)cc(O)n3)nc(C)c2c1#151197
- Cc1ccc2c(C)nc(Nc3nc(O)cc(O)n3)nc2c1#151198
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 311.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.552
- 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 · 14739167