Molecule card · MolClass #23631
ZINC01708157
ZINC01708157: 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
- ZINC01708157Metabolite Likeness · compound_name
- MolClass ID
- 23631
- InChIKey
- FXLWUHNCIBYDRS-AMIZOPFISA-N
- Canonical SMILES
- CCOC(=O)C2(COC(=O)C1(CC)(OC12))(C(=O)OCC)
- Standard InChI
- InChI=1S/C13H18O7/c1-4-13-8(20-13)12(7-19-11(13)16,9(14)17-5-2)10(15)18-6-3/h8H,4-7H2,1-3H3/t8-,13-/m1/s1
- Stored Murcko scaffold
- O1[CH]C2OC2CC1
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.388
- 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 · ZINC01708157