Molecule card · MolClass #6781
4424-06-0
4424-06-0: 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
- 6781
- InChIKey
- DGBWPZSGHAXYGK-UHFFFAOYSA-N
- Canonical SMILES
- O=C4c1ccc6c2c(ccc(c12)c5nc3ccccc3n45)C(=O)n7c8ccccc8(nc67)
- Standard InChI
- InChI=1S/C26H12N4O2/c31-25-15-12-10-14-22-16(26(32)30-20-8-4-2-6-18(20)28-24(14)30)11-9-13(21(15)22)23-27-17-5-1-3-7-19(17)29(23)25/h1-12H
- Stored Murcko scaffold
- n1c2ccccc2n3[CH]c4ccc5-c6nc7ccccc7n6[CH]c8ccc(-c13)c4c85
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.122
- 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 · 4424-06-0
Ames Categorization
Dataset #6 · 4424-06-0