Molecule card · MolClass #23842
ZINC28730737
ZINC28730737: 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
- ZINC28730737Metabolite Likeness · compound_name
- MolClass ID
- 23842
- InChIKey
- XBJFGYZTVFYDLM-YBEGLDIGSA-N
- Canonical SMILES
- Cc3ccsc3(C=C2C(=O)N(CCN1CCOCC1)C(=C(C#N)C#N)S2)
- Standard InChI
- InChI=1S/C18H18N4O2S2/c1-13-2-9-25-15(13)10-16-17(23)22(18(26-16)14(11-19)12-20)4-3-21-5-7-24-8-6-21/h2,9-10H,3-8H2,1H3/b16-10-
- Stored Murcko scaffold
- O1CCN(CC1)CCN2[CH]SC(=Cc3sccc3)[CH]2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.494 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.249
- 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 · ZINC28730737