Molecule card · MolClass #7374
554-14-3
554-14-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 7374
- InChIKey
- XQQBUAPQHNYYRS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccs1
- Standard InChI
- InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3
- Stored Murcko scaffold
- s1cccc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 28.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 98.167 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.31
- 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.
Toxicity Benchmark
Dataset #5 · 554-14-3
Ames Categorization
Dataset #6 · 554-14-3