Molecule card · MolClass #17089
1456243
1456243: 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
- 17089
- InChIKey
- WQZAYICHHZIOBZ-UHFFFAOYSA-N
- Canonical SMILES
- C1CCC2(Oc3c(C=C2(C1))cc(cc3Br)Br)N4CCOCC4
- Standard InChI
- InChI=1S/C17H19Br2NO2/c18-14-10-12-9-13-3-1-2-4-17(13,20-5-7-21-8-6-20)22-16(12)15(19)11-14/h9-11H,1-8H2
- Stored Murcko scaffold
- O1c2ccccc2C=C3CCCCC13N4CCOCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 21.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.146 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.145
- 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 · 1456243