Molecule card · MolClass #24468
8007-8341
8007-8341: 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
- 8007-8341Compound aggregation · compound_name
- MolClass ID
- 24468
- InChIKey
- NUIXWYJEHWJXCG-RGVLZGJSSA-N
- Canonical SMILES
- O=C(NN=Cc2ccc1ccccc1c2(O))c3cccc(c3)Cl
- Standard InChI
- InChI=1S/C18H13ClN2O2/c19-15-6-3-5-13(10-15)18(23)21-20-11-14-9-8-12-4-1-2-7-16(12)17(14)22/h1-11,22H,(H,21,23)/b20-11+
- Stored Murcko scaffold
- N(=Cc1ccc2ccccc2c1)N[CH]c3ccccc3
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.
- 1919691#13359
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.762 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.476
- 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.
Compound aggregation
Dataset #16 · 8007-8341