Molecule card · MolClass #23708
ZINC02957825
ZINC02957825: 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
- ZINC02957825Metabolite Likeness · compound_name
- MolClass ID
- 23708
- InChIKey
- DJHNUFSUCKZRCC-UHFFFAOYSA-N
- Canonical SMILES
- c1cc4OCOc4(cc1C3=CN(c2ccc(cc2)Br)C(N3)=S)
- Standard InChI
- InChI=1S/C16H11BrN2O2S/c17-11-2-4-12(5-3-11)19-8-13(18-16(19)22)10-1-6-14-15(7-10)21-9-20-14/h1-8H,9H2,(H,18,22)
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)C3=CN([CH]N3)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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 375.241 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.059
- 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 · ZINC02957825