Molecule card · MolClass #6916
530-52-9
530-52-9: 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
- 6916
- InChIKey
- ZKMAOCSBHJPUGW-UHFFFAOYSA-N
- Canonical SMILES
- Oc1c3ccccc3(nc2occc12)
- Standard InChI
- InChI=1S/C11H7NO2/c13-10-7-3-1-2-4-9(7)12-11-8(10)5-6-14-11/h1-6H,(H,12,13)
- Stored Murcko scaffold
- n1c2occc2cc3ccccc13
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.
- Evoxine#1379
- Skimmianine#1395
- DICTAMNINE#2151
- EVOXINE#2295
- 522-19-0#3303
- 20643-71-4#4868
- 523-66-0#5002
- 2221-41-2#5058
- 524-15-2#5461
- 2255-50-7#6073
- 484-08-2#6093
- 24824123#26901
- 85149158#30509
- 14718682#38663
- 24823937#40233
- COCCNC(=O)c1oc2nc3ccc(OC)cc3cc2c1#151624
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
- 185.179 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.49
- 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 · 530-52-9