Molecule card · MolClass #23638
ZINC04905628
ZINC04905628: 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
- ZINC04905628Metabolite Likeness · compound_name
- MolClass ID
- 23638
- InChIKey
- XNWAHBDVGHBWBS-UHFFFAOYSA-N
- Canonical SMILES
- Fc1ccc(F)c(c1)Nc3c4CCCc4(nc2ccc(cc23)Cl)
- Standard InChI
- InChI=1S/C18H13ClF2N2/c19-10-4-7-16-13(8-10)18(12-2-1-3-15(12)22-16)23-17-9-11(20)5-6-14(17)21/h4-9H,1-3H2,(H,22,23)
- Stored Murcko scaffold
- n1c2ccccc2c(Nc3ccccc3)c4c1CCC4
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.
- 49649048#30091
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 24.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.76 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.63
- 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 · ZINC04905628