Molecule card · MolClass #16579
1984053
1984053: 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
- 16579
- InChIKey
- QDPVDWCLMQAXGH-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1N2C(=O)CC(O)NC2SC
- Standard InChI
- InChI=1S/C12H12N2O3S/c1-17-9-6-4-3-5-8(9)14-11(16)7-10(15)13-12(14)18-2/h3-7,15H,1-2H3
- Stored Murcko scaffold
- N=1C=C[CH]N(C1)c2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.254
- 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 · 1984053