Molecule card · MolClass #8381

5857-92-1

5857-92-1: 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: 8381
InChIKey: JWJSYFGLCXZQJX-ZCXUNETKSA-N
Canonical SMILES: Cc1ccc(cc1(N))N=[N+]([O-])c2ccc(C)c(N)c2
Standard InChI: InChI=1S/C14H16N4O/c1-9-3-5-11(7-13(9)15)17-18(19)12-6-4-10(2)14(16)8-12/h3-8H,15-16H2,1-2H3/b18-17-
Stored Murcko scaffold: N(=[NH+]c1ccccc1)c2ccccc2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 256.304 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.661; 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 · 5857-92-1