Molecule card · MolClass #24726
4593-2639
4593-2639: 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
- 4593-2639Compound aggregation · compound_name
- MolClass ID
- 24726
- InChIKey
- OIXBITQAAAHTKL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c4nc2ccccc2c(Nc3cccc(c3)C(=O)O)n4
- Standard InChI
- InChI=1S/C22H17N3O2/c1-14-9-11-15(12-10-14)20-24-19-8-3-2-7-18(19)21(25-20)23-17-6-4-5-16(13-17)22(26)27/h2-13H,1H3,(H,26,27)(H,23,24,25)
- Stored Murcko scaffold
- n1c(nc(Nc2ccccc2)c3ccccc13)-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.
- 4358-4590#24715
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 75.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.105
- 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 · 4593-2639