Molecule card · MolClass #14795
3036243
3036243: 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
- 14795
- InChIKey
- RPGTYPSJSXHLLB-UHFFFAOYSA-N
- Canonical SMILES
- CNC2Nc1ccccc1n3c(C)nnc23
- Standard InChI
- InChI=1S/C11H11N5/c1-7-14-15-11-10(12-2)13-8-5-3-4-6-9(8)16(7)11/h3-6H,1-2H3,(H,12,13)
- Stored Murcko scaffold
- n1nc2cnc3ccccc3n2c1
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
- 55.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 213.239 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.923
- 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 · 3036243