Molecule card · MolClass #17855
1953915
1953915: 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
- 17855
- InChIKey
- UOUGNILDAKXQCQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NNS(=O)(=O)c1cc(c(cc1Cl)Cl)Cl)C2CCCNC2
- Standard InChI
- InChI=1S/C12H8Cl3N3O3S/c13-8-4-10(15)11(5-9(8)14)22(20,21)18-17-12(19)7-2-1-3-16-6-7/h1-6,18H,(H,17,19)
- Stored Murcko scaffold
- n1cccc(c1)[CH]NNSc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.636 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.464
- 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 · 1953915