Molecule card · MolClass #17203
1939477
1939477: 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
- 17203
- InChIKey
- VGCCSWWTJFPQGV-FLIBITNWSA-N
- Canonical SMILES
- O=C2OC(=CC2(=Cc1cccs1))c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C15H9BrO2S/c16-12-5-3-10(4-6-12)14-9-11(15(17)18-14)8-13-2-1-7-19-13/h1-9H/b11-8-
- Stored Murcko scaffold
- O1[CH]C(=Cc2sccc2)C=C1c3ccccc3
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.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.201 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.475
- 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 · 1939477