Molecule card · MolClass #17164
1908590
1908590: 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
- 17164
- InChIKey
- YOTWFKUQYGVSNA-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(c(c1)Cl)Sc2c(nns2)c3ccc(cc3Cl)Cl
- Standard InChI
- InChI=1S/C14H7Cl3N2S2/c15-8-5-6-9(11(17)7-8)13-14(21-19-18-13)20-12-4-2-1-3-10(12)16/h1-7H
- Stored Murcko scaffold
- n1nc(c(s1)Sc2ccccc2)-c3ccccc3
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.
- 14729036#51726
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.71 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.361
- 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 · 1908590