Molecule card · MolClass #25035
2124-0315
2124-0315: 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
- 2124-0315Compound aggregation · compound_name
- MolClass ID
- 25035
- InChIKey
- YTQRHWNROONRKR-BTXLNPSKSA-N
- Canonical SMILES
- O=C4OC(C=Cc1cccc(c1)[N+](=O)[O-])=NC4(=CNc2ccc3ccccc3(c2))
- Standard InChI
- InChI=1S/C22H15N3O4/c26-22-20(14-23-18-10-9-16-5-1-2-6-17(16)13-18)24-21(29-22)11-8-15-4-3-7-19(12-15)25(27)28/h1-14,23H/b11-8+,20-14+
- Stored Murcko scaffold
- N1=C(O[CH]C1=CNc2ccc3ccccc3c2)C=Cc4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.792
- 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 · 2124-0315