Molecule card · MolClass #24634
2154-0429
2154-0429: 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
- 2154-0429Compound aggregation · compound_name
- MolClass ID
- 24634
- InChIKey
- HGXLKUAAGCDYIA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cccc(c1)NC(=O)c2cc(ccc2Cl)[N+](=O)[O-])c3ccccc3Cl
- Standard InChI
- InChI=1S/C20H13Cl2N3O4/c21-17-7-2-1-6-15(17)19(26)23-12-4-3-5-13(10-12)24-20(27)16-11-14(25(28)29)8-9-18(16)22/h1-11H,(H,23,26)(H,24,27)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nc2cccc(c2)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.
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
- 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
- 430.242 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.1
- 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 · 2154-0429