Molecule card · MolClass #23882
ZINC17590077
ZINC17590077: 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
- ZINC17590077Metabolite Likeness · compound_name
- MolClass ID
- 23882
- InChIKey
- ZSAVUYUNUTZKBW-OAQYLSRUSA-O
- Canonical SMILES
- Cc4c(C)sc5nc(C[N+]1CCOCC1)nc(NC(c2ccccc2)c3nccn3(C))c45
- Standard InChI
- InChI=1S/C24H28N6OS/c1-16-17(2)32-24-20(16)22(26-19(27-24)15-30-11-13-31-14-12-30)28-21(18-7-5-4-6-8-18)23-25-9-10-29(23)3/h4-10,21H,11-15H2,1-3H3,(H,26,27,28)/p+1/t21-/m1/s1
- Stored Murcko scaffold
- n1cc[nH]c1C(Nc2nc(nc3sccc32)C[NH+]4CCOCC4)c5ccccc5
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
- 97.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.594 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.819
- 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 · ZINC17590077