Molecule card · MolClass #7356
128-66-5
128-66-5: 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
- 7356
- InChIKey
- ZTWQZJLUUZHJGS-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c1ccccc1c4ccc5C(=O)c2ccccc2c6ccc3c4c56
- Standard InChI
- InChI=1S/C24H12O2/c25-23-17-7-3-1-5-13(17)15-9-11-20-22-16(10-12-19(23)21(15)22)14-6-2-4-8-18(14)24(20)26/h1-12H
- Stored Murcko scaffold
- c1ccc2c(c1)cc3ccc4c5ccccc5cc6ccc2c3c64
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.232
- 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 · 128-66-5
Ames Categorization
Dataset #6 · 128-66-5