Molecule card · MolClass #23439
ZINC06451738
ZINC06451738: 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
- ZINC06451738Metabolite Likeness · compound_name
- MolClass ID
- 23439
- InChIKey
- LXKLLEGIXLYMEU-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)c4nnc(NC(=O)c3c(c2ccccc2s3)Cl)o4
- Standard InChI
- InChI=1S/C18H12ClN3O3S/c1-24-11-6-4-5-10(9-11)17-21-22-18(25-17)20-16(23)15-14(19)12-7-2-3-8-13(12)26-15/h2-9H,1H3,(H,20,22,23)
- Stored Murcko scaffold
- n1nc(oc1N[CH]c2sc3ccccc3c2)-c4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.826 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.247
- 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 · ZINC06451738