Molecule card · MolClass #23774
ZINC06524662
ZINC06524662: 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
- ZINC06524662Metabolite Likeness · compound_name
- MolClass ID
- 23774
- InChIKey
- GEMSNESQWUVBCP-GFCCVEGCSA-L
- Canonical SMILES
- O=C([O-])C1=CC2c3cc4OCOc4(cc3(CCN2(C=C1(C(=O)[O-]))))
- Standard InChI
- InChI=1S/C16H13NO6/c18-15(19)10-4-12-9-5-14-13(22-7-23-14)3-8(9)1-2-17(12)6-11(10)16(20)21/h3-6,12H,1-2,7H2,(H,18,19)(H,20,21)/p-2/t12-/m1/s1
- Stored Murcko scaffold
- O1c2cc3c(cc2OC1)C4C=CC=CN4CC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.299
- 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 · ZINC06524662