Molecule card · MolClass #16083
3035802
3035802: 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
- 16083
- InChIKey
- UGONQSXTBVMLKF-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)CC1(CCCC1)CC3=Nc2ccccc2S(=O)(=O)N3
- Standard InChI
- InChI=1S/C15H18N2O4S/c18-14(19)10-15(7-3-4-8-15)9-13-16-11-5-1-2-6-12(11)22(20,21)17-13/h1-2,5-6H,3-4,7-10H2,(H,16,17)(H,18,19)
- Stored Murcko scaffold
- N=1c2ccccc2SNC1CC3CCCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.57
- 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 · 3035802