Molecule card · MolClass #16124
1970350
1970350: 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
- 16124
- InChIKey
- LXGFPKSTDDDJSO-UHFFFAOYSA-N
- Canonical SMILES
- NNc2nc(Nc1cccc(c1)[N+](=O)[O-])nc(n2)N3CCCCC3
- Standard InChI
- InChI=1S/C14H18N8O2/c15-20-13-17-12(16-10-5-4-6-11(9-10)22(23)24)18-14(19-13)21-7-2-1-3-8-21/h4-6,9H,1-3,7-8,15H2,(H2,16,17,18,19,20)
- Stored Murcko scaffold
- n1cnc(nc1Nc2ccccc2)N3CCCCC3
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.
- 22412593#49917
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.134
- 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 · 1970350