Molecule card · MolClass #17140
3020489
3020489: 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
- 17140
- InChIKey
- GWSRNBUEDKRLBB-QGMBQPNBSA-N
- Canonical SMILES
- Oc3ccc(cc3(C=Nc1cc2OCCOc2(cc1Br)))Br
- Standard InChI
- InChI=1S/C15H11Br2NO3/c16-10-1-2-13(19)9(5-10)8-18-12-7-15-14(6-11(12)17)20-3-4-21-15/h1-2,5-8,19H,3-4H2/b18-8+
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2ccc3OCCOc3c2
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.
- 1921965#13591
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.06 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.565
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3020489