Structure of molecule 17346

Molecule card · MolClass #17346

1916687

1916687: 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
17346
InChIKey
VAGJNKTZCCLEJQ-WSDLNYQXSA-N
Canonical SMILES
Oc4ccc(cc4(C=NNc2nc(Nc1ccc(cc1)Cl)nc(n2)N3CCOCC3))[N+](=O)[O-]
Standard InChI
InChI=1S/C20H19ClN8O4/c21-14-1-3-15(4-2-14)23-18-24-19(26-20(25-18)28-7-9-33-10-8-28)27-22-12-13-11-16(29(31)32)5-6-17(13)30/h1-6,11-12,30H,7-10H2,(H2,23,24,25,26,27)/b22-12+
Stored Murcko scaffold
N(=Cc1ccccc1)Nc2nc(nc(n2)N3CCOCC3)Nc4ccccc4

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
150.93 Ų
CDK 2.12 · 2026-08-19
Molecular weight
470.87 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.433
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 · 1916687