Molecule card · MolClass #23570
ZINC04738862
ZINC04738862: 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
- ZINC04738862Metabolite Likeness · compound_name
- MolClass ID
- 23570
- InChIKey
- GVKYERXJRVQTPH-BUVRLJJBSA-N
- Canonical SMILES
- C#CCOc3c(CC=C)cc(C=NNC(=O)c1cc2ccccc2(o1))cc3(OC)
- Standard InChI
- InChI=1S/C23H20N2O4/c1-4-8-18-12-16(13-20(27-3)22(18)28-11-5-2)15-24-25-23(26)21-14-17-9-6-7-10-19(17)29-21/h2,4,6-7,9-10,12-15H,1,8,11H2,3H3,(H,25,26)/b24-15+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]c2oc3ccccc3c2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.962
- 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 · ZINC04738862