Molecule card · MolClass #14877
1691123
1691123: 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
- 14877
- InChIKey
- HSIUVXVIWAHPGC-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c1c(ncnc1sc2(C(=O)O))N3CCOCC3
- Standard InChI
- InChI=1S/C12H13N3O3S/c1-7-8-10(15-2-4-18-5-3-15)13-6-14-11(8)19-9(7)12(16)17/h6H,2-5H2,1H3,(H,16,17)
- Stored Murcko scaffold
- n1cnc(c2ccsc12)N3CCOCC3
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.
- 1721459#15183
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.33
- 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 · 1691123