Molecule card · MolClass #24728
4781-0124
4781-0124: 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
- 4781-0124Compound aggregation · compound_name
- MolClass ID
- 24728
- InChIKey
- GRXRJLJSIURAFQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C4CCCC3=C4(C=C(C(=O)Nc1ccccc1)C(=O)N3(c2ccccc2))
- Standard InChI
- InChI=1S/C22H18N2O3/c25-20-13-7-12-19-17(20)14-18(21(26)23-15-8-3-1-4-9-15)22(27)24(19)16-10-5-2-6-11-16/h1-6,8-11,14H,7,12-13H2,(H,23,26)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]C2=CC=3[CH]CCCC3N([CH]2)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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.323
- 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 · 4781-0124