Molecule card · MolClass #7237
68498-25-9
68498-25-9: 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
- 7237
- InChIKey
- XQQIMTUYVDUWKJ-UHFFFAOYSA-N
- Canonical SMILES
- OCC1OC(CC1(O))n3cnc2c4nccn4(cnc23)
- Standard InChI
- InChI=1S/C12H13N5O3/c18-4-8-7(19)3-9(20-8)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18-19H,3-4H2
- Stored Murcko scaffold
- n1ccn2cnc3c(ncn3C4OCCC4)c12
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.
- 39007-51-7#7267
- 68498-25-9#8455
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.576
- 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.
Toxicity Benchmark
Dataset #5 · 68498-25-9