Structure of molecule 16087

Molecule card · MolClass #16087

1919796

1919796: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
16087
InChIKey
XGSLUVVSOPYNSC-KPKJPENVSA-N
Canonical SMILES
CC(Cn1nnc(n1)[N+](=O)[O-])=NNC(=O)c2ccccc2(O)
Standard InChI
InChI=1S/C11H11N7O4/c1-7(6-17-15-11(14-16-17)18(21)22)12-13-10(20)8-4-2-3-5-9(8)19/h2-5,19H,6H2,1H3,(H,13,20)/b12-7+
Stored Murcko scaffold
n1nn(nc1)CC=NN[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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
148.43 Ų
CDK 2.12 · 2026-08-19
Molecular weight
305.25 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.076
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 · 1919796