Molecule card · MolClass #16346
3036296
3036296: 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
- 16346
- InChIKey
- AXABELRJGBDYIN-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CSc2cc(ccc2(N1))S(=O)(=O)NN3CCOCC3
- Standard InChI
- InChI=1S/C12H15N3O4S2/c16-12-8-20-11-7-9(1-2-10(11)13-12)21(17,18)14-15-3-5-19-6-4-15/h1-2,7,14H,3-6,8H2,(H,13,16)
- Stored Murcko scaffold
- O1CCN(NSc2ccc3N[CH]CSc3c2)CC1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.171
- 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 · 3036296