Molecule card · MolClass #4577
98600-98-7
98600-98-7: 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
- 4577
- InChIKey
- LNBSOHHDTLWCJR-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc1C(O)C(O)C=Cc1c3cc4ccccc4(cc23)
- Standard InChI
- InChI=1S/C19H16O2/c1-11-8-17-14(6-7-18(20)19(17)21)16-10-13-5-3-2-4-12(13)9-15(11)16/h2-10,18-21H,1H3
- Stored Murcko scaffold
- c1ccc2cc3c(ccc4c3C=CCC4)cc2c1
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.
- 87425-68-1#2884
- 60967-89-7#3398
- 134109-03-8#3738
- 62641-70-7#5514
- 134109-03-8#7941
- 98600-98-7#8686
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 40.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.396
- 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 · 98600-98-7