Structure of molecule 8425

Molecule card · MolClass #8425

37151-16-9

37151-16-9: 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
8425
InChIKey
HNRQCEZXCMMODB-UBEDBUPSSA-N
Canonical SMILES
Nc3nc(nc1c3(ncn1C2OC(CO)C(O)C2(O)))c4ccc(cc4)[N+](=O)[O-]
Standard InChI
InChI=1S/C16H16N6O6/c17-13-10-15(20-14(19-13)7-1-3-8(4-2-7)22(26)27)21(6-18-10)16-12(25)11(24)9(5-23)28-16/h1-4,6,9,11-12,16,23-25H,5H2,(H2,17,19,20)/t9-,11-,12-,16-/m1/s1
Stored Murcko scaffold
n1cc2ncn(c2nc1-c3ccccc3)C4OCCC4

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
182.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
388.335 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.504
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.

  • Ames Categorization

    Dataset #6 · 37151-16-9