Molecule card · MolClass #17729
3024365
3024365: 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
- 17729
- InChIKey
- KLPWQSDNGJYNTH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OCCNC1=NS(=O)(=O)c2ccccc12)C3CCCNC3
- Standard InChI
- InChI=1S/C15H13N3O4S/c19-15(11-4-3-7-16-10-11)22-9-8-17-14-12-5-1-2-6-13(12)23(20,21)18-14/h1-7,10H,8-9H2,(H,17,18)
- Stored Murcko scaffold
- n1cccc(c1)[CH]OCCNc2nsc3ccccc23
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.584
- 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 · 3024365