Molecule card · MolClass #6756
5336-53-8
5336-53-8: 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
- 6756
- InChIKey
- RZJLAUZAMYYGMS-UHFFFAOYSA-N
- Canonical SMILES
- O=NN(Cc1ccccc1)Cc2ccccc2
- Standard InChI
- InChI=1S/C14H14N2O/c17-15-16(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2
- Stored Murcko scaffold
- c1ccc(cc1)CNCc2ccccc2
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.
- 5802-60-8#4797
- 1952110#11458
- 1914230#12567
- 1914992#12665
- ON(Cc1c(F)cccc1Cl)Cc1c(F)cccc1Cl#154404
- Clc1ccc(cc1Cl)C(NCc1ccccc1)C#N#154469
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 226.274 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.145
- 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 · 5336-53-8