Molecule card · MolClass #18441
1973944
1973944: 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
- 18441
- InChIKey
- FGCYSXWPYSMLLW-PDGQHHTCSA-N
- Canonical SMILES
- C=CCc1cc(cc(OCC)c1(O))C=C3C(=O)c2ccccc2S3
- Standard InChI
- InChI=1S/C20H18O3S/c1-3-7-14-10-13(11-16(19(14)21)23-4-2)12-18-20(22)15-8-5-6-9-17(15)24-18/h3,5-6,8-12,21H,1,4,7H2,2H3/b18-12-
- Stored Murcko scaffold
- S1C(=Cc2ccccc2)[CH]c3ccccc13
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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.957
- 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 · 1973944