Molecule card · MolClass #23795
ZINC14944981
ZINC14944981: 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
- ZINC14944981Metabolite Likeness · compound_name
- MolClass ID
- 23795
- InChIKey
- CEJDGJPWXAPWDF-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c2ccn4c(c2)ncc4(c3cncs3)
- Standard InChI
- InChI=1S/C16H11N3S/c1-2-4-12(5-3-1)13-6-7-19-14(9-18-16(19)8-13)15-10-17-11-20-15/h1-11H
- Stored Murcko scaffold
- n1csc(c1)-c2cnc3cc(ccn32)-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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.783
- 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 · ZINC14944981