Molecule card · MolClass #5902
113163-22-7
113163-22-7: 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
- 5902
- InChIKey
- UGQWYQLYNQTXMZ-UHFFFAOYSA-N
- Canonical SMILES
- OC4C(O)C1OC1c3c4(ccc2cccnc23)
- Standard InChI
- InChI=1S/C13H11NO3/c15-10-7-4-3-6-2-1-5-14-9(6)8(7)12-13(17-12)11(10)16/h1-5,10-13,15-16H
- Stored Murcko scaffold
- n1cccc2ccc3c(c12)C4OC4CC3
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.
- 113163-24-9#2986
- 113163-22-7#7932
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.232 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.602
- 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 · 113163-22-7