Molecule card · MolClass #7332
23740-25-2
23740-25-2: 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
- 7332
- InChIKey
- WLXLLQQGGGHOMA-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc3c(c1)C(=O)c5nccc4cc2OCOc2c3c45
- Standard InChI
- InChI=1S/C18H11NO4/c1-21-10-2-3-11-12(7-10)17(20)16-14-9(4-5-19-16)6-13-18(15(11)14)23-8-22-13/h2-7H,8H2,1H3
- Stored Murcko scaffold
- n1ccc2cc3OCOc3c4c5ccccc5cc1c24
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.
- 475-75-2#6696
- 77784-21-5#7013
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.001
- 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 · 23740-25-2
Ames Categorization
Dataset #6 · 23740-25-2