Molecule card · MolClass #23452
ZINC03192160
ZINC03192160: 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
- ZINC03192160Metabolite Likeness · compound_name
- MolClass ID
- 23452
- InChIKey
- SOBWFSJFNTVCRZ-JGCGQSQUSA-N
- Canonical SMILES
- Cc3nn(c1ccccc1)c4NC(=O)N(c2ccc(c(c2)Cl)Cl)P(c34)(N5CCCCCC5)=S
- Standard InChI
- InChI=1S/C23H24Cl2N5OPS/c1-16-21-22(29(27-16)17-9-5-4-6-10-17)26-23(31)30(18-11-12-19(24)20(25)15-18)32(21,33)28-13-7-2-3-8-14-28/h4-6,9-12,15H,2-3,7-8,13-14H2,1H3,(H,26,31)/t32-/m1/s1
- Stored Murcko scaffold
- n1cc2c(N[CH]N(c3ccccc3)P2N4CCCCCC4)n1-c5ccccc5
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 520.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.291
- 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 · ZINC03192160