Molecule card · MolClass #18067
2074749
2074749: 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
- 18067
- InChIKey
- KLUQOAISZAWDNK-UHFFFAOYSA-N
- Canonical SMILES
- O=S1(=O)(CCN(CC1)CC2COc3ccccc3(O2))
- Standard InChI
- InChI=1S/C13H17NO4S/c15-19(16)7-5-14(6-8-19)9-11-10-17-12-3-1-2-4-13(12)18-11/h1-4,11H,5-10H2
- Stored Murcko scaffold
- O1c2ccccc2OC(C1)CN3CCSCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.072
- 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 · 2074749