Molecule card · MolClass #25024
8004-4258
8004-4258: 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
- 8004-4258Compound aggregation · compound_name
- MolClass ID
- 25024
- InChIKey
- IGVJKIGDCBTNFL-AFUMVMLFSA-N
- Canonical SMILES
- Oc5ccc(cc5(C=Nc1ccc2nc(oc2(c1))c3ccc4ccccc4(c3)))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C24H15N3O4/c28-22-10-8-20(27(29)30)12-18(22)14-25-19-7-9-21-23(13-19)31-24(26-21)17-6-5-15-3-1-2-4-16(15)11-17/h1-14,28H/b25-14+
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2ccc3nc(oc3c2)-c4ccc5ccccc5c4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.266
- 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 · 8004-4258