Molecule card · MolClass #8140

109875-45-8

109875-45-8: 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: 8140
InChIKey: UNGJDJLXCLUONS-QJPTWQEYSA-N
Canonical SMILES: Nc3nc(nc2c3(ncn2(C1CC(O)C(CO)O1)))c4ccc(cc4)[N+](=O)[O-]
Standard InChI: InChI=1S/C16H16N6O5/c17-14-13-16(21(7-18-13)12-5-10(24)11(6-23)27-12)20-15(19-14)8-1-3-9(4-2-8)22(25)26/h1-4,7,10-12,23-24H,5-6H2,(H2,17,19,20)/t10-,11+,12+/m0/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.

37151-16-9#8425

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 162.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.336 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.105; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Ames Categorization
Dataset #6 · 109875-45-8