Molecule card · MolClass #5895
50474-48-1
50474-48-1: 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
- 5895
- InChIKey
- YBDISCRQVMOPQG-UHFFFAOYSA-N
- Canonical SMILES
- ONc3ncnc2c3(ncn2(Cc1ccccc1))
- Standard InChI
- InChI=1S/C12H11N5O/c18-16-11-10-12(14-7-13-11)17(8-15-10)6-9-4-2-1-3-5-9/h1-5,7-8,18H,6H2,(H,13,14,16)
- Stored Murcko scaffold
- n1cnc2c(ncn2Cc3ccccc3)c1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.808
- 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 · 50474-48-1