Molecule card · MolClass #7817

111955-18-1

111955-18-1: 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: 7817
InChIKey: MBTDQCAJLLFUCK-JSBCTHHUSA-N
Canonical SMILES: O=NN(c1ccc(cc1)[N+](=O)[O-])C2OCC(O)C(O)C2(O)
Standard InChI: InChI=1S/C11H13N3O7/c15-8-5-21-11(10(17)9(8)16)13(12-18)6-1-3-7(4-2-6)14(19)20/h1-4,8-11,15-17H,5H2/t8-,9+,10+,11?/m0/s1
Stored Murcko scaffold: O1CCCCC1Nc2ccccc2

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.

3054-60-2#5517
111858-64-1#5708
10396-68-6#6446
111955-19-2#6738
111955-24-9#7233
1918401#17099
24807265#31963
852882#37727

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 145.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.237 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.201; 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 · 111955-18-1