Molecule card · MolClass #6830
184582-58-9
184582-58-9: 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
- 6830
- InChIKey
- BZDZZYLTZHUKTJ-UHFFFAOYSA-N
- Canonical SMILES
- Oc3c4ccccc4(nc2ccc1OCCOc1c23)
- Standard InChI
- InChI=1S/C15H11NO3/c17-14-9-3-1-2-4-10(9)16-11-5-6-12-15(13(11)14)19-8-7-18-12/h1-6H,7-8H2,(H,16,17)
- Stored Murcko scaffold
- n1c2ccccc2cc3c1ccc4OCCOc43
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.
No other molecules currently have this stored scaffold.
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
- 51.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.253 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.426
- 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 · 184582-58-9