Molecule card · MolClass #23486
ZINC13788797
ZINC13788797: 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
- ZINC13788797Metabolite Likeness · compound_name
- MolClass ID
- 23486
- InChIKey
- LZYZEGUKURXKBP-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c3cc(c1ccccc1)sc3(NC(Nc2cc(C)cc(C)c2)=S)
- Standard InChI
- InChI=1S/C21H20N2O2S2/c1-13-9-14(2)11-16(10-13)22-21(26)23-19-17(20(24)25-3)12-18(27-19)15-7-5-4-6-8-15/h4-12H,1-3H3,(H2,22,23,26)
- Stored Murcko scaffold
- s1c(ccc1-c2ccccc2)N[CH]Nc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.529 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.408
- 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 · ZINC13788797