Molecule card · MolClass #18080
1929243
1929243: 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
- 18080
- InChIKey
- VADGREXJRPRWRH-DUXPYHPUSA-N
- Canonical SMILES
- O=C(C=Cc1cc(cs1)Br)Nc2ccc(cc2Cl)Cl
- Standard InChI
- InChI=1S/C13H8BrCl2NOS/c14-8-5-10(19-7-8)2-4-13(18)17-12-3-1-9(15)6-11(12)16/h1-7H,(H,17,18)/b4-2+
- Stored Murcko scaffold
- s1cccc1C=C[CH]Nc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.085 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.809
- 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 · 1929243