Molecule card · MolClass #18272
1165300
1165300: 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
- 18272
- InChIKey
- XDUSKJPPQCWKKK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccccc1S(=O)(=O)Nc4cc3c(oc2CCCC(=O)c23)c(c4)Br
- Standard InChI
- InChI=1S/C19H16BrNO4S/c1-11-5-2-3-8-17(11)26(23,24)21-12-9-13-18-15(22)6-4-7-16(18)25-19(13)14(20)10-12/h2-3,5,8-10,21H,4,6-7H2,1H3
- Stored Murcko scaffold
- o1c2ccc(cc2c3[CH]CCCc13)NSc4ccccc4
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
- 4
- 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
- 84.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.614
- 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 · 1165300