Molecule card · MolClass #24406
4469-0604
4469-0604: 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
- 4469-0604Compound aggregation · compound_name
- MolClass ID
- 24406
- InChIKey
- QQDAIBUEPKCZLS-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CNc2nc(cs2)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C16H13ClN2S/c17-14-8-6-13(7-9-14)15-11-20-16(19-15)18-10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,18,19)
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)NCc3ccccc3
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
- 2
- 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
- 53.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.807 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.836
- 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 · 4469-0604