Molecule card · MolClass #23734
ZINC14674571
ZINC14674571: 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
- ZINC14674571Metabolite Likeness · compound_name
- MolClass ID
- 23734
- InChIKey
- NXSBBWPAXBTUSF-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc4c(cc(c(OCC=1NC(=O)c2ccc(cc2(N=1))Cl)c4(n3))Cl)Cl
- Standard InChI
- InChI=1S/C19H12Cl3N3O2/c1-9-2-4-11-13(21)7-14(22)18(17(11)23-9)27-8-16-24-15-6-10(20)3-5-12(15)19(26)25-16/h2-7H,8H2,1H3,(H,24,25,26)
- Stored Murcko scaffold
- n1cccc2cccc(OCC3=Nc4ccccc4[CH]N3)c12
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.677 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.616
- 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 · ZINC14674571