Molecule card · MolClass #7338
17418-58-5
17418-58-5: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 7338
- InChIKey
- MHXFWEJMQVIWDH-UHFFFAOYSA-N
- Canonical SMILES
- Nc1c(cc(O)c2C(=O)c3ccccc3(C(=O)c12))Oc4ccccc4
- Standard InChI
- InChI=1S/C20H13NO4/c21-18-15(25-11-6-2-1-3-7-11)10-14(22)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h1-10,22H,21H2
- Stored Murcko scaffold
- O(c1ccccc1)c2ccc3cc4ccccc4cc3c2
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.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.366
- 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.
Toxicity Benchmark
Dataset #5 · 17418-58-5
Ames Categorization
Dataset #6 · 17418-58-5