Molecule card · MolClass #23604
ZINC05890163
ZINC05890163: 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
- ZINC05890163Metabolite Likeness · compound_name
- MolClass ID
- 23604
- InChIKey
- NQENVBQPKMXNFR-VIFPVBQESA-N
- Canonical SMILES
- CC(Nc1ccc2NC(N)=NC(=O)c2(c1))c3ccc(cc3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H15N5O3/c1-9(10-2-5-12(6-3-10)21(23)24)18-11-4-7-14-13(8-11)15(22)20-16(17)19-14/h2-9,18H,1H3,(H3,17,19,20,22)/t9-/m0/s1
- Stored Murcko scaffold
- N1=CNc2ccc(cc2[CH]1)NCc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.14
- 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.
Metabolite Likeness
Dataset #15 · ZINC05890163