Molecule card · MolClass #3529
36167-69-8
36167-69-8: 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
- 3529
- InChIKey
- VIOBPYITUPAFAV-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc3nc1cc(ccc1c(NCCCNCCCl)c3(n2))Cl
- Standard InChI
- InChI=1S/C18H20Cl2N4O/c1-25-16-6-5-14-18(24-16)17(22-9-2-8-21-10-7-19)13-4-3-12(20)11-15(13)23-14/h3-6,11,21H,2,7-10H2,1H3,(H,22,23)
- Stored Murcko scaffold
- n1cccc2nc3ccccc3cc12
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.
- 38915-38-7#3845
- 38915-40-1#4178
- 38915-28-5#6607
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.965
- 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 · 36167-69-8
Ames Categorization
Dataset #6 · 36167-69-8