Molecule card · MolClass #7341
98601-00-4
98601-00-4: 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
- 7341
- InChIKey
- LEBUMELHEOWISN-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc1ccccc1c3cc4C=CC(O)C(O)c4(cc23)
- Standard InChI
- InChI=1S/C19H16O2/c1-11-8-12-4-2-3-5-14(12)17-9-13-6-7-18(20)19(21)16(13)10-15(11)17/h2-10,18-21H,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)ccc3cc4c(C=CCC4)cc32
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.
- 134109-02-7#3130
- 87425-69-2#6665
- 98601-00-4#8810
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 · 98601-00-4