Molecule card · MolClass #5243
117-05-5
117-05-5: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 5243
- InChIKey
- VDCUNNJIPITONP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc2cccc3C(=O)c1c(cccc1Cl)C(=O)c23)c4ccccc4
- Standard InChI
- InChI=1S/C21H12ClNO3/c22-15-10-4-8-13-17(15)19(24)14-9-5-11-16(18(14)20(13)25)23-21(26)12-6-2-1-3-7-12/h1-11H,(H,23,26)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nc2cccc3cc4ccccc4cc32
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.779 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.701
- 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 · 117-05-5
Ames Categorization
Dataset #6 · 117-05-5