Molecule card · MolClass #16048
1982951
1982951: 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
- MolClass ID
- 16048
- InChIKey
- UIOIHYXUBZYHKH-UHFFFAOYSA-N
- Canonical SMILES
- N#CC2C(N)Nc3cccc4C(=O)c1ccccc1C2c34
- Standard InChI
- InChI=1S/C17H9N3O/c18-8-12-14-9-4-1-2-5-10(9)16(21)11-6-3-7-13(15(11)14)20-17(12)19/h1-7H,(H2,19,20)
- Stored Murcko scaffold
- n1ccc2c3ccccc3cc4cccc1c42
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.
- 712714#10746
- 848038#30477
- 49644536#32085
- 49677386#32794
- 24784499#32842
- 7971429#38085
- 24788160#39275
- 14723512#51888
- Cc1cc2c3ccccc3c(=O)c3ccc(N)c(n1)c32#151002
- CNc1cc(c2nc(C)cc3c4ccccc4c(=O)c1c32)S(O)(=O)=O#151003
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.273 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.56
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1982951