Molecule card · MolClass #14324
3187205
3187205: 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
- 14324
- InChIKey
- DBAVBSTXPDCKAY-UHFFFAOYSA-N
- Canonical SMILES
- OCCCc1cc[n+](cc1)Cc2cc3OCOc3(cc2Br)
- Standard InChI
- InChI=1S/C16H17BrNO3/c17-14-9-16-15(20-11-21-16)8-13(14)10-18-5-3-12(4-6-18)2-1-7-19/h3-6,8-9,19H,1-2,7,10-11H2/q+1
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)C[n+]3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.215 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.932
- 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 · 3187205