Molecule card · MolClass #18372
1669345
1669345: 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
- 18372
- InChIKey
- PNKQWJSHWNXRPO-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CN3C(=O)C(O)(CC(=O)c1cccs1)c2ccccc23
- Standard InChI
- InChI=1S/C18H17NO5S/c1-2-24-16(21)11-19-13-7-4-3-6-12(13)18(23,17(19)22)10-14(20)15-8-5-9-25-15/h3-9,23H,2,10-11H2,1H3
- Stored Murcko scaffold
- [N]1[CH]C(c2ccccc12)C[CH]c3sccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.914
- 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 · 1669345