Molecule card · MolClass #17928
3121087
3121087: 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
- 17928
- InChIKey
- CHBBIFUWQWITRJ-UHFFFAOYSA-N
- Canonical SMILES
- NC1CC(=O)N2C(CSC2(N1))CS(=O)(=O)c3ccccc3
- Standard InChI
- InChI=1S/C13H13N3O3S2/c14-11-6-12(17)16-9(7-20-13(16)15-11)8-21(18,19)10-4-2-1-3-5-10/h1-6,9H,7-8,14H2
- Stored Murcko scaffold
- N=1C=C[CH]N2C1SCC2CSc3ccccc3
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.
- 866074#30104
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.299
- 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 · 3121087