Molecule card · MolClass #24341
1184-1702
1184-1702: 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
- 1184-1702Compound aggregation · compound_name
- MolClass ID
- 24341
- InChIKey
- MKNGKCAXMPFEQW-UHFFFAOYSA-N
- Canonical SMILES
- O=C2c3ccccc3(C(=O)C2(=NNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]))
- Standard InChI
- InChI=1S/C15H8N4O6/c20-14-9-3-1-2-4-10(9)15(21)13(14)17-16-11-6-5-8(18(22)23)7-12(11)19(24)25/h1-7,16H
- Stored Murcko scaffold
- N(Nc1ccccc1)=C2[CH]c3ccccc3[CH]2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 144.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.248 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.047
- 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 · 1184-1702