Molecule card · MolClass #15141
1918346
1918346: 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
- 15141
- InChIKey
- PYIMSAILBYCOIL-ODLFYWEKSA-N
- Canonical SMILES
- Cc1cc(C)n2nc(nc2(n1))C(=O)NN=C(C)c3ccc(O)cc3
- Standard InChI
- InChI=1S/C16H16N6O2/c1-9-8-10(2)22-16(17-9)18-14(21-22)15(24)20-19-11(3)12-4-6-13(23)7-5-12/h4-8,23H,1-3H3,(H,20,24)/b19-11-
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]c2nc3ncccn3n2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.902
- 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 · 1918346