Molecule card · MolClass #4798
59-49-4
59-49-4: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 4798
- InChIKey
- ASSKVPFEZFQQNQ-UHFFFAOYSA-N
- Canonical SMILES
- Oc1nc2ccccc2(o1)
- Standard InChI
- InChI=1S/C7H5NO2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
- Stored Murcko scaffold
- n1coc2ccccc12
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.
- Zoxazolamine#1753
- 2310-17-0#4371
- 1912209#15844
- 1911089#16509
- 26669801#29091
- 26671028#32607
- 24805679#32821
- 17410242#38727
- 17507447#46489
- 17431699#48440
- 14741368#48557
- 24802433#48755
- CCCN(CCC)CN1C(=S)Oc2ccccc12#150984
- Clc1ccc2ocnc2c1#154536
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 135.12 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.293
- 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 · 59-49-4
Ames Categorization
Dataset #6 · 59-49-4