Molecule card · MolClass #15495
3119275
3119275: 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
- 15495
- InChIKey
- XTXYKSFDWYIIQO-UHFFFAOYSA-N
- Canonical SMILES
- CCOP(=NC2Nc1ccccc1n3nnnc23)(OCC)OCC
- Standard InChI
- InChI=1S/C14H19N6O3P/c1-4-21-24(22-5-2,23-6-3)17-13-14-16-18-19-20(14)12-10-8-7-9-11(12)15-13/h7-10H,4-6H2,1-3H3
- Stored Murcko scaffold
- n1nc2cnc3ccccc3n2n1
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.
- 24812054#37482
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.903
- 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 · 3119275