Molecule card · MolClass #8337

136112-70-4

136112-70-4: 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: 8337
InChIKey: PFQXBOJKUUTXPL-UHFFFAOYSA-N
Canonical SMILES: Nc3nc(nc2c3(ncn2(c1ccc(cc1)[N+](=O)[O-])))c4ccc(cc4)[N+](=O)[O-]
Standard InChI: InChI=1S/C17H11N7O4/c18-15-14-17(21-16(20-15)10-1-3-12(4-2-10)23(25)26)22(9-19-14)11-5-7-13(8-6-11)24(27)28/h1-9H,(H2,18,20,21)
Stored Murcko scaffold: n1cc2ncn(-c3ccccc3)c2nc1-c4ccccc4

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.

4245346#35432
4242477#35444
7971355#38585
7971814#39670
7971929#41889
7970937#44264
7970578#44889

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: 3.346; 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 · 136112-70-4