Molecule card · MolClass #23561
ZINC08399595
ZINC08399595: 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
- ZINC08399595Metabolite Likeness · compound_name
- MolClass ID
- 23561
- InChIKey
- DPCKKYTWEOWVOP-SKTAYQSRSA-N
- Canonical SMILES
- COP(C=2CCC(=Cc1ccc(cc1)Br)C=2N3CCOCC3)(C=5CCC(=Cc4ccc(cc4)Br)C=5N6CCOCC6)=S
- Standard InChI
- InChI=1S/C33H37Br2N2O3PS/c1-38-41(42,30-12-6-26(22-24-2-8-28(34)9-3-24)32(30)36-14-18-39-19-15-36)31-13-7-27(23-25-4-10-29(35)11-5-25)33(31)37-16-20-40-21-17-37/h2-5,8-11,22-23H,6-7,12-21H2,1H3/b26-22-,27-23+
- Stored Murcko scaffold
- O1CCN(C=2C(=Cc3ccccc3)CCC2PC4=C(C(=Cc5ccccc5)CC4)N6CCOCC6)CC1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 732.507 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.935
- 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 · ZINC08399595