Molecule card · MolClass #23428
ZINC15186172
ZINC15186172: 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
- ZINC15186172Metabolite Likeness · compound_name
- MolClass ID
- 23428
- InChIKey
- XRFUSNMFRLEQRP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c1ccc(c(c1)S(=O)(=O)N2CCOCC2)Br)N3CCOCC3
- Standard InChI
- InChI=1S/C17H21BrN2O7S/c18-14-2-1-13(11-15(14)28(23,24)20-5-9-26-10-6-20)17(22)27-12-16(21)19-3-7-25-8-4-19/h1-2,11H,3-10,12H2
- Stored Murcko scaffold
- O([CH]c1cccc(SN2CCOCC2)c1)C[CH]N3CCOCC3
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 477.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.358
- 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 · ZINC15186172