Molecule card · MolClass #16368
1667164
1667164: 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
- 16368
- InChIKey
- DRQWFFWGDXUAEJ-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1c(ccs1)NC(=O)COc2ccsc2(C(=O)OC)
- Standard InChI
- InChI=1S/C14H13NO6S2/c1-19-13(17)11-8(3-5-22-11)15-10(16)7-21-9-4-6-23-12(9)14(18)20-2/h3-6H,7H2,1-2H3,(H,15,16)
- Stored Murcko scaffold
- O(c1cscc1)C[CH]Nc2cscc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 147.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.744
- 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 · 1667164