Molecule card · MolClass #24771
8008-4656
8008-4656: 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
- 8008-4656Compound aggregation · compound_name
- MolClass ID
- 24771
- InChIKey
- MODZLDBLIJAVOF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2nnc(c1ccccc1Cl)s2)c3ccco3
- Standard InChI
- InChI=1S/C13H8ClN3O2S/c14-9-5-2-1-4-8(9)12-16-17-13(20-12)15-11(18)10-6-3-7-19-10/h1-7H,(H,15,17,18)
- Stored Murcko scaffold
- n1nc(sc1N[CH]c2occc2)-c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.741 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.539
- 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 · 8008-4656