Molecule card · MolClass #3757
117066-35-0
117066-35-0: 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
- 3757
- InChIKey
- JKYQNBZDRDQRTD-UHFFFAOYSA-N
- Canonical SMILES
- OC2C(O)c4nc5ccc1ccccc1c5(cc4(c3ccccc23))
- Standard InChI
- InChI=1S/C21H15NO2/c23-20-15-8-4-3-7-14(15)17-11-16-13-6-2-1-5-12(13)9-10-18(16)22-19(17)21(20)24/h1-11,20-21,23-24H
- Stored Murcko scaffold
- n1c2ccc3ccccc3c2cc4-c5ccccc5CCc14
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.
- 117066-35-0#8719
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 53.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.223
- 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 · 117066-35-0