Molecule card · MolClass #24458
8005-1425
8005-1425: 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
- 8005-1425Compound aggregation · compound_name
- MolClass ID
- 24458
- InChIKey
- TZASBTXZRPPFHT-ZHZULCJRSA-N
- Canonical SMILES
- O=C3OC(=NC3(=Cc1ccc(cc1)OCc2ccccc2))c4ccccc4[N+](=O)[O-]
- Standard InChI
- InChI=1S/C23H16N2O5/c26-23-20(24-22(30-23)19-8-4-5-9-21(19)25(27)28)14-16-10-12-18(13-11-16)29-15-17-6-2-1-3-7-17/h1-14H,15H2/b20-14-
- Stored Murcko scaffold
- N=1C([CH]OC1c2ccccc2)=Cc3ccc(OCc4ccccc4)cc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.295
- 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 · 8005-1425