Molecule card · MolClass #17322
1578490
1578490: 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
- 17322
- InChIKey
- WJVQFCWZJYZOMJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CSC(=O)N2(CNc1cc(ccc1Cl)Cl)
- Standard InChI
- InChI=1S/C10H8Cl2N2O2S/c11-6-1-2-7(12)8(3-6)13-5-14-9(15)4-17-10(14)16/h1-3,13H,4-5H2
- Stored Murcko scaffold
- S1[CH]N([CH]C1)CNc2ccccc2
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.
- 7976868#47934
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.155 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.274
- 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 · 1578490