Molecule card · MolClass #15215
1741552
1741552: 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
- 15215
- InChIKey
- QWFZWSFGFWYAHQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C2CCCC=3Nc1cc(ccc1SC2=3)Cl
- Standard InChI
- InChI=1S/C12H10ClNOS/c13-7-4-5-11-9(6-7)14-8-2-1-3-10(15)12(8)16-11/h4-6,14H,1-3H2
- Stored Murcko scaffold
- S1c2ccccc2NC3=C1[CH]CCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 251.733 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.928
- 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 · 1741552