Molecule card · MolClass #16748
1967146
1967146: 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
- 16748
- InChIKey
- GUQDLFROFHEAMQ-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])C3CCC(NCCNS(=O)(=O)c2cccc1nonc12)NC3
- Standard InChI
- InChI=1S/C13H12N6O5S/c20-19(21)9-4-5-12(15-8-9)14-6-7-16-25(22,23)11-3-1-2-10-13(11)18-24-17-10/h1-5,8,16H,6-7H2,(H,14,15)
- Stored Murcko scaffold
- n1onc2c1cccc2SNCCNc3ncccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 161.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.721
- 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 · 1967146