Molecule card · MolClass #8457

136112-71-5

136112-71-5: 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: 8457
InChIKey: NZBWGPMAVVJJED-UHFFFAOYSA-N
Canonical SMILES: Nc4ncnc3c4(nc(c1ccc(cc1)[N+](=O)[O-])n3(c2ccc(cc2)[N+](=O)[O-]))
Standard InChI: InChI=1S/C17H11N7O4/c18-15-14-17(20-9-19-15)22(11-5-7-13(8-6-11)24(27)28)16(21-14)10-1-3-12(4-2-10)23(25)26/h1-9H,(H2,18,19,20)
Stored Murcko scaffold: n1cnc2c(nc(-c3ccccc3)n2-c4ccccc4)c1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 155.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.314 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.27; 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 · 136112-71-5