Molecule card · MolClass #3491
119239-65-5
119239-65-5: 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
- 3491
- InChIKey
- WAQXNJCLUIKZTK-UHFFFAOYSA-N
- Canonical SMILES
- OC1C(O)c3c4cccnc4(ccc3(C2OC12))
- Standard InChI
- InChI=1S/C13H11NO3/c15-10-9-6-2-1-5-14-8(6)4-3-7(9)12-13(17-12)11(10)16/h1-5,10-13,15-16H
- Stored Murcko scaffold
- n1cccc2c1ccc3c2CCC4OC34
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.
- 119143-42-9#6013
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 · 119239-65-5