Molecule card · MolClass #9684
27944
27944: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 27944P.falciparum Sensitivity · compound_name103523408Liver Toxcicity · compound_name
- MolClass ID
- 9684
- InChIKey
- HLFSDGLLUJUHTE-SNVBAGLBSA-N
- Canonical SMILES
- c1ccc(cc1)C2CN3CCSC3(=N2)
- Standard InChI
- InChI=1S/C11H12N2S/c1-2-4-9(5-3-1)10-8-13-6-7-14-11(13)12-10/h1-5,10H,6-8H2/t10-/m1/s1
- Stored Murcko scaffold
- N1=C2SCCN2CC1c3ccccc3
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.
- LOPAC 00574#76
- LOPAC 01019#626
- 2724023#9596
- Cl.C1CN2CC(N=C2S1)c1ccccc1#152081
- OC(=O)C(O)=O.Brc1ccc(cc1)C1CN2CCSC2=N1#153852
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
- 40.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 204.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.469
- 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.
P.falciparum Sensitivity
Dataset #8 · 27944
Liver Toxcicity
Dataset #17 · 103523408