Molecule card · MolClass #18501
1922691
1922691: 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
- 18501
- InChIKey
- QGJJVOBIMXAEKC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Oc1cccc(c1Cl)Cl)c2cccs2
- Standard InChI
- InChI=1S/C11H6Cl2O2S/c12-7-3-1-4-8(10(7)13)15-11(14)9-5-2-6-16-9/h1-6H
- Stored Murcko scaffold
- O([CH]c1sccc1)c2ccccc2
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.
- RF 01744#53865
- Fc1ccc(OC(=O)c2sccc2)cc1#154219
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.137 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.191
- 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 · 1922691