Molecule card · MolClass #23847
ZINC14412869
ZINC14412869: 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
- ZINC14412869Metabolite Likeness · compound_name
- MolClass ID
- 23847
- InChIKey
- DMDNQJOEVLUTTD-RGEXLXHISA-N
- Canonical SMILES
- O=C4NC(=O)SC4(=Cc1ccc(cc1)C(=O)N2CCC(CC2)C(=O)c3ccccc3)
- Standard InChI
- InChI=1S/C23H20N2O4S/c26-20(16-4-2-1-3-5-16)17-10-12-25(13-11-17)22(28)18-8-6-15(7-9-18)14-19-21(27)24-23(29)30-19/h1-9,14,17H,10-13H2,(H,24,27,29)/b19-14-
- Stored Murcko scaffold
- S1[CH]N[CH]C1=Cc2ccc(cc2)[CH]N3CCC([CH]c4ccccc4)CC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.483 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.913
- 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.
Metabolite Likeness
Dataset #15 · ZINC14412869