Molecule card · MolClass #18402
3023239
3023239: 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
- 18402
- InChIKey
- QXQJTJOOZBKTIL-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(C)nc(n1)OCCNS(=O)(=O)c2cc(C)ccc2(C)
- Standard InChI
- InChI=1S/C16H21N3O4S/c1-11-5-6-12(2)14(9-11)24(20,21)17-7-8-23-16-18-13(3)10-15(19-16)22-4/h5-6,9-10,17H,7-8H2,1-4H3
- Stored Murcko scaffold
- n1cccnc1OCCNSc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.853
- 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 · 3023239