Molecule card · MolClass #24445
8003-8143
8003-8143: 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
- 8003-8143Compound aggregation · compound_name
- MolClass ID
- 24445
- InChIKey
- NNRIAIUCUSDECF-VCHYOVAHSA-N
- Canonical SMILES
- O=[N+]([O-])c3ccc(NN=Cc1ccc2NCCCc2(c1))c(c3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H15N5O4/c22-20(23)13-4-6-15(16(9-13)21(24)25)19-18-10-11-3-5-14-12(8-11)2-1-7-17-14/h3-6,8-10,17,19H,1-2,7H2/b18-10+
- Stored Murcko scaffold
- N(=Cc1ccc2NCCCc2c1)Nc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.833
- 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 · 8003-8143