Molecule card · MolClass #3845
38915-38-7
38915-38-7: 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
- 3845
- InChIKey
- JOJKDEYBURDPEB-UHFFFAOYSA-N
- Canonical SMILES
- CCCCOc2ccc3nc1cc(ccc1c(NCCCNCCCl)c3(n2))Cl
- Standard InChI
- InChI=1S/C21H26Cl2N4O/c1-2-3-13-28-19-8-7-17-21(27-19)20(25-11-4-10-24-12-9-22)16-6-5-15(23)14-18(16)26-17/h5-8,14,24H,2-4,9-13H2,1H3,(H,25,26)
- 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.
- 36167-69-8#3529
- 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
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.315
- 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 · 38915-38-7
Ames Categorization
Dataset #6 · 38915-38-7