Molecule card · MolClass #25047
2113-0122
2113-0122: 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
- 2113-0122Compound aggregation · compound_name
- MolClass ID
- 25047
- InChIKey
- YWRZYHPZHHAORW-ZSOIEALJSA-N
- Canonical SMILES
- O=C2OC(=NC2(=CNc1cc(ccc1Cl)[N+](=O)[O-]))c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C16H9Cl2N3O4/c17-10-3-1-9(2-4-10)15-20-14(16(22)25-15)8-19-13-7-11(21(23)24)5-6-12(13)18/h1-8,19H/b14-8-
- Stored Murcko scaffold
- N=1C([CH]OC1c2ccccc2)=CNc3ccccc3
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.
- 1971137#16352
- 2113-0058#24375
- K091-1157#25037
- Ic1ccccc1NC=c1nc(oc1=O)c1ccccc1#152408
- Cc1cc(C)c(NC=c2nc(oc2=O)c2ccccc2)c(C)c1#152472
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.167 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.498
- 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 · 2113-0122