Molecule card · MolClass #15659
1952014
1952014: 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
- 15659
- InChIKey
- GTBZZOAZMGLFGO-UHFFFAOYSA-N
- Canonical SMILES
- O=C2C=CC(=CC12(CO1))Br
- Standard InChI
- InChI=1S/C7H5BrO2/c8-5-1-2-6(9)7(3-5)4-10-7/h1-3H,4H2
- Stored Murcko scaffold
- O1CC12C=CC=C[CH]2
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 201.017 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.502
- 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 · 1952014