Molecule card · MolClass #4444
38915-58-1
38915-58-1: 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
- 4444
- InChIKey
- KBTBMHFTRXRADZ-UHFFFAOYSA-N
- Canonical SMILES
- C(CNCCCl)CNc3c4ccccc4(nc2c3(ccc1cccnc12))
- Standard InChI
- InChI=1S/C21H21ClN4/c22-10-14-23-11-4-13-25-20-16-6-1-2-7-18(16)26-21-17(20)9-8-15-5-3-12-24-19(15)21/h1-3,5-9,12,23H,4,10-11,13-14H2,(H,25,26)
- Stored Murcko scaffold
- n1cccc2ccc3cc4ccccc4nc3c12
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.
- 39013-93-9#5266
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.872 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.966
- 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 · 38915-58-1
Ames Categorization
Dataset #6 · 38915-58-1