Molecule card · MolClass #23506
ZINC28940275
ZINC28940275: 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
- ZINC28940275Metabolite Likeness · compound_name
- MolClass ID
- 23506
- InChIKey
- KLZIAVKBZBKYLE-UHFFFAOYSA-O
- Canonical SMILES
- CN(C)c1ccc(cn1)NC(=O)c4cc3[n+]c(N(C)C)n(c2ccccc2)c3s4
- Standard InChI
- InChI=1S/C21H22N6OS/c1-25(2)18-11-10-14(13-22-18)23-19(28)17-12-16-20(29-17)27(21(24-16)26(3)4)15-8-6-5-7-9-15/h5-13H,1-4H3,(H,23,28)/p+1
- Stored Murcko scaffold
- n1cccc(c1)N[CH]c2sc3c(c2)[nH+]cn3-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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.514 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.743
- 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 · ZINC28940275