Molecule card · MolClass #24389
3388-0871
3388-0871: 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
- 3388-0871Compound aggregation · compound_name
- MolClass ID
- 24389
- InChIKey
- USIXONVLLGBTLS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2nnc(CSCc1ccccc1)s2)c3cccs3
- Standard InChI
- InChI=1S/C15H13N3OS3/c19-14(12-7-4-8-21-12)16-15-18-17-13(22-15)10-20-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H,16,18,19)
- Stored Murcko scaffold
- n1nc(sc1N[CH]c2sccc2)CSCc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.482 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.518
- 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 · 3388-0871