Molecule card · MolClass #16721
1980744
1980744: 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
- 16721
- InChIKey
- DTTJZSUONJAPFA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c2c(c1)C3C(C(C)(C)N2(C(C)=O))SSC3=S
- Standard InChI
- InChI=1S/C16H17NOS3/c1-8-6-9(2)13-11(7-8)12-14(20-21-15(12)19)16(4,5)17(13)10(3)18/h6-7H,1-5H3
- Stored Murcko scaffold
- [N]1c2ccccc2C=3[CH]SSC3C1
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.
- 1943881#17726
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.511 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.346
- 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 · 1980744