Molecule card · MolClass #23555
ZINC04222745
ZINC04222745: 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
- ZINC04222745Metabolite Likeness · compound_name
- MolClass ID
- 23555
- InChIKey
- RCJLPGXNRPHJFR-YFQFEKICSA-N
- Canonical SMILES
- COc1cc(cc(OC)c1(OC))C(=O)NC2COC3C(COC23)OCC(N)=O
- Standard InChI
- InChI=1S/C18H24N2O8/c1-23-11-4-9(5-12(24-2)16(11)25-3)18(22)20-10-6-27-17-13(7-28-15(10)17)26-8-14(19)21/h4-5,10,13,15,17H,6-8H2,1-3H3,(H2,19,21)(H,20,22)/t10-,13+,15+,17+/m0/s1
- Stored Murcko scaffold
- O1CC(N[CH]c2ccccc2)C3OCCC13
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.284
- 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 · ZINC04222745