Molecule card · MolClass #6607
38915-28-5
38915-28-5: 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
- 6607
- InChIKey
- RONPMXQSZMYCGD-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CCCNc2c3ccc(cc3(nc1ccc(nc12)OC))Cl)CCCl
- Standard InChI
- InChI=1S/C20H24Cl2N4O/c1-3-26(12-9-21)11-4-10-23-19-15-6-5-14(22)13-17(15)24-16-7-8-18(27-2)25-20(16)19/h5-8,13H,3-4,9-12H2,1-2H3,(H,23,24)
- 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
- 38915-38-7#3845
- 38915-40-1#4178
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.627
- 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 · 38915-28-5
Ames Categorization
Dataset #6 · 38915-28-5