Molecule card · MolClass #5135
6041-94-7
6041-94-7: 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
- 5135
- InChIKey
- HXJSTOXKASOAQW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccccc1)c4cc2ccccc2c(N=Nc3cc(ccc3Cl)Cl)c4(O)
- Standard InChI
- InChI=1S/C23H15Cl2N3O2/c24-15-10-11-19(25)20(13-15)27-28-21-17-9-5-4-6-14(17)12-18(22(21)29)23(30)26-16-7-2-1-3-8-16/h1-13,29H,(H,26,30)
- Stored Murcko scaffold
- N(=Nc1cc([CH]Nc2ccccc2)cc3ccccc13)c4ccccc4
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.
- 6471-49-4#8557
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.644
- 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 · 6041-94-7