Molecule card · MolClass #9011
3546-41-6
3546-41-6: 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
- 9011
- InChIKey
- WLJNZVDCPSBLRP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c4cc1ccccc1c(Cc3c(O)c(cc2ccccc23)C(=O)O)c4(O)
- Standard InChI
- InChI=1S/C23H16O6/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h1-10,24-25H,11H2,(H,26,27)(H,28,29)
- Stored Murcko scaffold
- c1ccc2c(c1)cccc2Cc3cccc4ccccc43
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.
- Oxantel pamoate#1576
- 11980902#9790
- 56463155#34183
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.585
- 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.
Ames Categorization
Dataset #6 · 3546-41-6