Molecule card · MolClass #5686
134959-56-1
134959-56-1: 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
- 5686
- InChIKey
- AMJZQNNQKHQREC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OCc1ccc(cc1)Cl)c3cccc2cccnc23
- Standard InChI
- InChI=1S/C17H12ClNO2/c18-14-8-6-12(7-9-14)11-21-17(20)15-5-1-3-13-4-2-10-19-16(13)15/h1-10H,11H2
- Stored Murcko scaffold
- n1cccc2cccc([CH]OCc3ccccc3)c12
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.
- 134959-55-0#3324
- 134959-57-2#5660
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.736 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.393
- 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 · 134959-56-1