Molecule card · MolClass #24481
K075-2837
K075-2837: 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
- K075-2837Compound aggregation · compound_name
- MolClass ID
- 24481
- InChIKey
- PFMMUFYRTOIGRD-AUWJEWJLSA-N
- Canonical SMILES
- O=C2OC(=NC2(=Cc1cccc(c1)[N+](=O)[O-]))c3ccc(c(c3)Cl)Cl
- Standard InChI
- InChI=1S/C16H8Cl2N2O4/c17-12-5-4-10(8-13(12)18)15-19-14(16(21)24-15)7-9-2-1-3-11(6-9)20(22)23/h1-8H/b14-7-
- Stored Murcko scaffold
- N=1C([CH]OC1c2ccccc2)=Cc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.152 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.914
- 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 · K075-2837