Molecule card · MolClass #17318
1952728
1952728: 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
- 17318
- InChIKey
- XVERQYOGNMHWNK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2OC(=O)CC(c2(c1))c3cccs3
- Standard InChI
- InChI=1S/C14H10O2S/c1-9-4-5-12-10(7-9)11(8-14(15)16-12)13-3-2-6-17-13/h2-8H,1H3
- Stored Murcko scaffold
- O1[CH]C=C(c2sccc2)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.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.089
- 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 · 1952728