Molecule card · MolClass #24664
3330-3565
3330-3565: 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
- 3330-3565Compound aggregation · compound_name
- MolClass ID
- 24664
- InChIKey
- UHYOJLQGHYQYCL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2c3CSCc3(nn2(c1ccccc1)))c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C18H14ClN3OS/c19-13-8-6-12(7-9-13)18(23)20-17-15-10-24-11-16(15)21-22(17)14-4-2-1-3-5-14/h1-9H,10-11H2,(H,20,23)
- Stored Murcko scaffold
- n1c2c(c(N[CH]c3ccccc3)n1-c4ccccc4)CSC2
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.
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
- 72.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.843 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.315
- 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 · 3330-3565