Molecule card · MolClass #1158
LOPAC 00428
LOPAC 00428: 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
- D-609 potassiumCompound induced Neuronal Stem Cell Differentiation · compound_name4234241P.falciparum Sensitivity · compound_name
- MolClass ID
- 1158
- InChIKey
- PWLXJBSAUKKGCM-UHFFFAOYSA-M
- Canonical SMILES
- C2CC3C1CC(OC(=S)[S-])C(C1)C3(C2)
- Standard InChI
- InChI=1S/C11H16OS2/c13-11(14)12-10-5-6-4-9(10)8-3-1-2-7(6)8/h6-10H,1-5H2,(H,13,14)/p-1
- Stored Murcko scaffold
- C1CC2C3CCC(C3)C2C1
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.
- 2536#16661
- 857909#28272
- [K+].[S-]C(=S)OC1CC2CC1C1CCCC21#153781
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.046
- 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.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1200
P.falciparum Sensitivity
Dataset #8 · 4234241