Molecule card · MolClass #24649
2783-5196
2783-5196: 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
- 2783-5196Compound aggregation · compound_name
- MolClass ID
- 24649
- InChIKey
- GDCDXVOXVDKOOW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(cc1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])Cl)c3ccccc3
- Standard InChI
- InChI=1S/C20H14ClN3O4/c21-17-11-6-14(12-18(17)24(27)28)20(26)23-16-9-7-15(8-10-16)22-19(25)13-4-2-1-3-5-13/h1-12H,(H,22,25)(H,23,26)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nc2ccc(cc2)N[CH]c3ccccc3
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.
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
- 101.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.797 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.478
- 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 · 2783-5196