Molecule card · MolClass #81256
S 08178
S 08178: 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
- Imported compound names
- S 08178Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81256
- InChIKey
- GJUKMKRKQZVHSR-MLBSPLJJSA-M
- Canonical SMILES
- [I-].C[n+]3c(C=Cc1ccc(c(c1)Cl)Cl)ccc2ccccc23
- Standard InChI
- InChI=1S/C18H14Cl2N.HI/c1-21-15(10-8-14-4-2-3-5-18(14)21)9-6-13-7-11-16(19)17(20)12-13;/h2-12H,1H3;1H/q+1;/p-1/b9-6+;
- Stored Murcko scaffold
- c1ccc(cc1)C=Cc2ccc3ccccc3[nH+]2
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.
- 3572932#14494
- 3572947#14496
- 3573048#14506
- 3573056#14507
- 3573064#14508
- 3573068#14509
- 3573156#14515
- 3573179#14516
- 3573194#14518
- 3573202#14519
- 3573312#14524
- 3573589#14532
- 49670187#34369
- 49670732#34370
- 49642246#34425
- 22407047#34881
- 22406994#34882
- BTB 10323#60786
- CN(C)c1ccc(C=Cc2ccc3ccccc3[n+]2C)cc1.[IH-]#150771
- C[n+]1c(C=Cc2ccc(Cl)c(Cl)c2)ccc2ccccc21.[IH-]#151860
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 3.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.121 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 8.361
- 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.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · S 08178