Molecule card · MolClass #18231
3121009
3121009: 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
- 18231
- InChIKey
- LIKSUVITYBYXEV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)c(c1)CN(c2cccc(c2)Cl)C4=NC3CS(=O)(=O)CC3S4
- Standard InChI
- InChI=1S/C20H21ClN2O2S2/c1-13-6-7-14(2)15(8-13)10-23(17-5-3-4-16(21)9-17)20-22-18-11-27(24,25)12-19(18)26-20/h3-9,18-19H,10-12H2,1-2H3
- Stored Murcko scaffold
- N1=C(SC2CSCC12)N(c3ccccc3)Cc4ccccc4
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.
- 22402139#48351
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.979 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.227
- 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 · 3121009