Molecule card · MolClass #15148
1984199
1984199: 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
- 15148
- InChIKey
- PRCNWCJQMLRRFL-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CN4C(=O)SC3C2C(COc1ccccc12)CSC34
- Standard InChI
- InChI=1S/C17H17NO4S2/c1-2-21-13(19)7-18-16-15(24-17(18)20)14-10(9-23-16)8-22-12-6-4-3-5-11(12)14/h3-6,10,14H,2,7-9H2,1H3
- Stored Murcko scaffold
- O1c2ccccc2C3C=4S[CH]NC4SCC3C1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.454 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.359
- 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 · 1984199