Molecule card · MolClass #6086
98033-24-0
98033-24-0: 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
- 6086
- InChIKey
- HFAXTAZPUOOQTA-UHFFFAOYSA-N
- Canonical SMILES
- Cc3nc4ccc2ccc1ccc(O)cc1c2c4(o3)
- Standard InChI
- InChI=1S/C16H11NO2/c1-9-17-14-7-5-11-3-2-10-4-6-12(18)8-13(10)15(11)16(14)19-9/h2-8,18H,1H3
- Stored Murcko scaffold
- n1coc2c1ccc3ccc4ccccc4c32
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.569
- 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 · 98033-24-0