Molecule card · MolClass #23887
ZINC16079282
ZINC16079282: 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
- ZINC16079282Metabolite Likeness · compound_name
- MolClass ID
- 23887
- InChIKey
- WNHNWEGCXCDKLW-UHFFFAOYSA-O
- Canonical SMILES
- COc1ccc(cc1)C2=NN(C[N+](CCC#N)CCC#N)C(N2(C(C)C))=S
- Standard InChI
- InChI=1S/C19H24N6OS/c1-15(2)25-18(16-6-8-17(26-3)9-7-16)22-24(19(25)27)14-23(12-4-10-20)13-5-11-21/h6-9,15H,4-5,12-14H2,1-3H3/p+1
- Stored Murcko scaffold
- [N]1N=C([N][CH]1)c2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.508 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.915
- 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 · ZINC16079282