Molecule card · MolClass #16167
1937209
1937209: 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
- 16167
- InChIKey
- DEXZYSBFGIIWNM-UHFFFAOYSA-N
- Canonical SMILES
- Cc4ccccc4(Nc1nc(cs1)C2Cc3cc(ccc3(OC2(=O)))Br)
- Standard InChI
- InChI=1S/C19H13BrN2O2S/c1-11-4-2-3-5-15(11)21-19-22-16(10-25-19)14-9-12-8-13(20)6-7-17(12)24-18(14)23/h2-10H,1H3,(H,21,22)
- Stored Murcko scaffold
- n1c(scc1C=2[CH]Oc3ccccc3C2)Nc4ccccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.289 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.182
- 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 · 1937209