Molecule card · MolClass #15367
1940495
1940495: 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
- 15367
- InChIKey
- GXMMZQQPIRTVFC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCCn1ccnc1)c2ccccc2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H14N4O3/c18-13(11-4-1-2-5-12(11)17(19)20)15-6-3-8-16-9-7-14-10-16/h1-2,4-5,7,9-10H,3,6,8H2,(H,15,18)
- Stored Murcko scaffold
- n1ccn(c1)CCCN[CH]c2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.276 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.638
- 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 · 1940495