Molecule card · MolClass #14665
1984498
1984498: 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
- 14665
- InChIKey
- MLYPFJQEOBQAGU-UHFFFAOYSA-N
- Canonical SMILES
- CCc1c(C)nn2cnnc2(c1(O))
- Standard InChI
- InChI=1S/C8H10N4O/c1-3-6-5(2)11-12-4-9-10-8(12)7(6)13/h4,13H,3H2,1-2H3
- Stored Murcko scaffold
- n1nc2cccnn2c1
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.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 178.192 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.627
- 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 · 1984498