Molecule card · MolClass #23640
ZINC23522221
ZINC23522221: 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
- ZINC23522221Metabolite Likeness · compound_name
- MolClass ID
- 23640
- InChIKey
- ZWFVQTBQXMQYKE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c3cnc2c(cnn2(Cc1ccccc1))c3)c4ccc(cc4)OC(F)F
- Standard InChI
- InChI=1S/C23H17F2N3O4/c24-23(25)32-19-8-6-16(7-9-19)20(29)14-31-22(30)18-10-17-12-27-28(21(17)26-11-18)13-15-4-2-1-3-5-15/h1-12,23H,13-14H2
- Stored Murcko scaffold
- n1cc([CH]OC[CH]c2ccccc2)cc3cnn(c13)Cc4ccccc4
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.065
- 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 · ZINC23522221