Molecule card · MolClass #15588
1942989
1942989: 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
- 15588
- InChIKey
- ZPNQPXRLYMYVRJ-WLRTZDKTSA-N
- Canonical SMILES
- Cc2ccsc2(C=NOC(=O)c1nn(C)cc1Br)
- Standard InChI
- InChI=1S/C11H10BrN3O2S/c1-7-3-4-18-9(7)5-13-17-11(16)10-8(12)6-15(2)14-10/h3-6H,1-2H3/b13-5+
- Stored Murcko scaffold
- N(O[CH]c1n[nH]cc1)=Cc2sccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.186 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.406
- 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 · 1942989