Molecule card · MolClass #7427
123-33-1
123-33-1: 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
- 7427
- InChIKey
- BGRDGMRNKXEXQD-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(O)nn1
- Standard InChI
- InChI=1S/C4H4N2O2/c7-3-1-2-4(8)6-5-3/h1-2H,(H,5,7)(H,6,8)
- Stored Murcko scaffold
- n1ncccc1
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.
- NOCAS_M36#2658
- 155164-65-1#4895
- 155164-63-9#5370
- 155164-64-0#6837
- 91626-52-7#6868
- 1044584#16638
- 2061272#17870
- 17414030#25675
- 14728127#25687
- 7972504#25803
- 3716843#27556
- 24808610#27654
- 845715#27814
- 842807#29014
- 24784502#39096
- 22409814#39907
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
- 66.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 112.087 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.584
- 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 · 123-33-1