Molecule card · MolClass #8793

116374-64-2

116374-64-2: 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: 8793
InChIKey: LJNIDEWFUGGGMV-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1ccc(c2c(NCCCN(C)C)c3ccccc3(nc12))[N+](=O)[O-]
Standard InChI: InChI=1S/C20H22N4O4/c1-23(2)12-6-11-21-18-13-7-4-5-8-15(13)22-19-14(20(25)28-3)9-10-16(17(18)19)24(26)27/h4-5,7-10H,6,11-12H2,1-3H3,(H,21,22)
Stored Murcko scaffold: n1c2ccccc2cc3ccccc13

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.165; 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 · 116374-64-2