Molecule card · MolClass #16954
1516290
1516290: 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
- 16954
- InChIKey
- YAQCVSVGPVNVJW-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1ccc(cc1)c3nn(cc3(c2nnc(N)o2))c4ccccc4
- Standard InChI
- InChI=1S/C20H19N5O/c1-13(2)14-8-10-15(11-9-14)18-17(19-22-23-20(21)26-19)12-25(24-18)16-6-4-3-5-7-16/h3-13H,1-2H3,(H2,21,23)
- Stored Murcko scaffold
- n1nc(oc1)-c2cn(nc2-c3ccccc3)-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.
- 3715510#42654
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.76
- 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 · 1516290