Molecule card · MolClass #24485

K832-1618

K832-1618: 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

Imported compound names: K832-1618Compound aggregation · compound_name
MolClass ID: 24485
InChIKey: JQOFMQFKKFWGHG-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c1cccc(c1)C3C=C(Nc2nnnn23)c4ccc(cc4)Cl
Standard InChI: InChI=1S/C16H11ClN6O2/c17-12-6-4-10(5-7-12)14-9-15(22-16(18-14)19-20-21-22)11-2-1-3-13(8-11)23(24)25/h1-9,15H,(H,18,19,21)
Stored Murcko scaffold: n1nc2NC(=CC(c3ccccc3)n2n1)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.

1526764#15678
860294#52357

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.751 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.568; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound aggregation
Dataset #16 · K832-1618