Molecule card · MolClass #23634
ZINC14072894
ZINC14072894: 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
- ZINC14072894Metabolite Likeness · compound_name
- MolClass ID
- 23634
- InChIKey
- VXILXGLOHNHGJB-OAHLLOKOSA-N
- Canonical SMILES
- O=C(COC(=O)c2ccccc2(C(=O)c1ccc(cc1)Cl))OC3CCS(=O)(=O)C3
- Standard InChI
- InChI=1S/C20H17ClO7S/c21-14-7-5-13(6-8-14)19(23)16-3-1-2-4-17(16)20(24)27-11-18(22)28-15-9-10-29(25,26)12-15/h1-8,15H,9-12H2/t15-/m1/s1
- Stored Murcko scaffold
- O([CH]c1ccccc1[CH]c2ccccc2)C[CH]OC3CSCC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.865 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.772
- 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 · ZINC14072894