Molecule card · MolClass #24879
K906-0398
K906-0398: 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
- Imported compound names
- K906-0398Compound aggregation · compound_name
- MolClass ID
- 24879
- InChIKey
- BJGWZNVKWHFMKH-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)N2C(=O)c3cc(c(cc3(C2(=O)))[N+](=O)[O-])N4CCOCC4
- Standard InChI
- InChI=1S/C19H17N3O6/c1-27-13-4-2-3-12(9-13)21-18(23)14-10-16(20-5-7-28-8-6-20)17(22(25)26)11-15(14)19(21)24/h2-4,9-11H,5-8H2,1H3
- Stored Murcko scaffold
- O1CCN(c2ccc3cn(cc3c2)-c4ccccc4)CC1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.436
- 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.
Compound aggregation
Dataset #16 · K906-0398