Molecule card · MolClass #17894
1910387
1910387: 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
- 17894
- InChIKey
- SHNZYJZYBYMAJE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc1nnc(o1)c2ccco2)c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C14H9BrN2O3S/c15-10-5-3-9(4-6-10)11(18)8-21-14-17-16-13(20-14)12-2-1-7-19-12/h1-7H,8H2
- Stored Murcko scaffold
- n1nc(oc1SC[CH]c2ccccc2)-c3occc3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.203 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.014
- 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 · 1910387