Molecule card · MolClass #16266
1966474
1966474: 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
- MolClass ID
- 16266
- InChIKey
- YHQLLGDCYRKSSZ-SNAWJCMRSA-N
- Canonical SMILES
- O=C(Cn1nnc(n1)c2cccc(c2)[N+](=O)[O-])NNC(=O)OCC=CCOCc3ccccc3
- Standard InChI
- InChI=1S/C21H21N7O6/c29-19(14-27-25-20(23-26-27)17-9-6-10-18(13-17)28(31)32)22-24-21(30)34-12-5-4-11-33-15-16-7-2-1-3-8-16/h1-10,13H,11-12,14-15H2,(H,22,29)(H,24,30)/b5-4+
- Stored Murcko scaffold
- n1nn(nc1-c2ccccc2)C[CH]NN[CH]OCC=CCOCc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 163.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 467.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.648
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1966474