Molecule card · MolClass #8342

158366-46-2

158366-46-2: 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: 8342
InChIKey: BXUXAZWQNLUDSN-UHFFFAOYSA-N
Canonical SMILES: CC(=O)c1c(cc(n1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
Standard InChI: InChI=1S/C6H4N4O7/c1-3(11)6-4(8(12)13)2-5(9(14)15)7(6)10(16)17/h2H,1H3
Stored Murcko scaffold: c1cc[nH]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.

541-59-3#3150
96-54-8#3984
1193-54-0#4208
109-97-7#6341
1072-83-9#6449
158366-45-1#8244
109-97-7#8660
1072-83-9#8800
HMDB00245#24082
HMDB04145#24133
49647912#27645
24787292#28144
14720629#29301
26665316#30417
26670110#30874
24810962#30956
4243035#31605
4250834#33152
14745049#35241
3714430#37938

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 151.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 244.119 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.815; 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 · 158366-46-2