Molecule card · MolClass #18429
1910852
1910852: 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
- 18429
- InChIKey
- WWGNDHWHMHXOHF-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc(c1ccccc1)sc2C(=O)CSc3cccc(c3Cl)Cl
- Standard InChI
- InChI=1S/C18H13Cl2NOS2/c1-11-17(24-18(21-11)12-6-3-2-4-7-12)14(22)10-23-15-9-5-8-13(19)16(15)20/h2-9H,10H2,1H3
- Stored Murcko scaffold
- n1cc(sc1-c2ccccc2)[CH]CSc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.281
- 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 · 1910852