Molecule card · MolClass #24378
0800-0121
0800-0121: 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
- 0800-0121Compound aggregation · compound_name
- MolClass ID
- 24378
- InChIKey
- LLCPCUHBDRRGKC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1nc(cs1)c2ccc3ccccc3(c2))c4cccs4
- Standard InChI
- InChI=1S/C18H12N2OS2/c21-17(16-6-3-9-22-16)20-18-19-15(11-23-18)14-8-7-12-4-1-2-5-13(12)10-14/h1-11H,(H,19,20,21)
- Stored Murcko scaffold
- n1c(scc1-c2ccc3ccccc3c2)N[CH]c4sccc4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 98.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.157
- 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 aggregation
Dataset #16 · 0800-0121