Molecule card · MolClass #17734
1947969
1947969: 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
- 17734
- InChIKey
- DETQIPDMNCMKGF-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c2ccc3C(NCCC1=CCCCC1)=NS(=O)(=O)c3(c2)
- Standard InChI
- InChI=1S/C15H17N3O4S/c19-18(20)12-6-7-13-14(10-12)23(21,22)17-15(13)16-9-8-11-4-2-1-3-5-11/h4,6-7,10H,1-3,5,8-9H2,(H,16,17)
- Stored Murcko scaffold
- n1sc2ccccc2c1NCCC3=CCCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.138
- 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 · 1947969