Molecule card · MolClass #15573
1939454
1939454: 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
- 15573
- InChIKey
- RETAYOCBNRUFPT-NTEUORMPSA-N
- Canonical SMILES
- Cc2nn(c1ccccc1)c(O)c2(C=NN(C)C)
- Standard InChI
- InChI=1S/C13H16N4O/c1-10-12(9-14-16(2)3)13(18)17(15-10)11-7-5-4-6-8-11/h4-9,18H,1-3H3/b14-9+
- Stored Murcko scaffold
- n1cccn1-c2ccccc2
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.
View all molecules with this scaffold →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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.258
- 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 · 1939454