Molecule card · MolClass #15309
3026127
3026127: 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
- 15309
- InChIKey
- BATSBRXGKSDIDO-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)OC1CSc3ccc(c2cccc1c23)Br
- Standard InChI
- InChI=1S/C14H9BrO2S/c1-8(16)17-12-7-18-13-6-5-11(15)9-3-2-4-10(12)14(9)13/h2-7H,1H3
- Stored Murcko scaffold
- S1C=Cc2cccc3cccc1c23
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.19 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.802
- 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 · 3026127