Molecule card · MolClass #7442
69658-17-9
69658-17-9: 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
- MolClass ID
- 7442
- InChIKey
- ZXDQXYQFZQKEEF-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc2C(=O)c4cccc3c(O)ccc(c2(c1))c34
- Standard InChI
- InChI=1S/C17H10O3/c18-9-4-5-11-14(8-9)10-6-7-15(19)12-2-1-3-13(16(10)12)17(11)20/h1-8,18-19H
- Stored Murcko scaffold
- c1ccc2c(c1)cc3cccc4cccc2c43
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.
- 3688-79-7#3021
- 16306-16-4#3279
- 69658-13-5#3427
- 82-05-3#3792
- 69658-14-6#6045
- 226105#11186
- 1980404#17691
- 17510461#28526
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.948
- 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 · 69658-17-9