Molecule card · MolClass #23620
ZINC01566695
ZINC01566695: 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
- ZINC01566695Metabolite Likeness · compound_name
- MolClass ID
- 23620
- InChIKey
- GATBUXFGTOMGMX-HWPZZCPQSA-N
- Canonical SMILES
- CCOC(=O)C1(CC(C)OC1(=O))N3NC(=O)N(c2ccccc2)C3(=O)
- Standard InChI
- InChI=1S/C16H17N3O6/c1-3-24-12(20)16(9-10(2)25-13(16)21)19-15(23)18(14(22)17-19)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,17,22)/t10-,16+/m1/s1
- Stored Murcko scaffold
- O1[CH]C(n2cn(c[nH]2)-c3ccccc3)CC1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.881
- 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 · ZINC01566695