Molecule card · MolClass #14690
1365185
1365185: 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
- 14690
- InChIKey
- GMKKURVEETVEDB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)c(c1)n2ncc(c2(O))n3cncn3
- Standard InChI
- InChI=1S/C13H13N5O/c1-9-3-4-10(2)11(5-9)18-13(19)12(6-15-18)17-8-14-7-16-17/h3-8,19H,1-2H3
- Stored Murcko scaffold
- n1cnn(c1)-c2cnn(c2)-c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.276 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.301
- 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 · 1365185