Molecule card · MolClass #17747
1907974
1907974: 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
- 17747
- InChIKey
- LXTGGXOAUYYIHW-PDGQHHTCSA-N
- Canonical SMILES
- Cc1c(C#N)c(ns1)S(=O)(=O)C(C#N)=NNc2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C13H8ClN5O2S2/c1-8-11(6-15)13(19-22-8)23(20,21)12(7-16)18-17-10-4-2-9(14)3-5-10/h2-5,17H,1H3/b18-12-
- Stored Murcko scaffold
- n1sccc1SC=NNc2ccccc2
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.
- 14729444#44748
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 155.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.821 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.607
- 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 · 1907974