Molecule card · MolClass #16131
1669225
1669225: 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
- 16131
- InChIKey
- ACFRQYKJIPOCDP-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CSC(Nc3cccc2cccc1c23)c4ccc(c(c4)Cl)Cl
- Standard InChI
- InChI=1S/C19H13Cl2NOS/c20-14-8-7-12(9-15(14)21)19-22-16-6-2-4-11-3-1-5-13(18(11)16)17(23)10-24-19/h1-9,19,22H,10H2
- Stored Murcko scaffold
- S1C[CH]c2cccc3cccc(NC1c4ccccc4)c32
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.681
- 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 · 1669225