Molecule card · MolClass #19336

829

829: 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: 19336
InChIKey: JUXRNPNPXQBFAJ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)NC(=O)CC2CC(=NO2)c3cccc(c3)C(=N)N
Standard InChI: InChI=1S/C19H20N6O2/c20-18(21)11-4-6-14(7-5-11)24-17(26)10-15-9-16(25-27-15)12-2-1-3-13(8-12)19(22)23/h1-8,15H,9-10H2,(H3,20,21)(H3,22,23)(H,24,26)
Stored Murcko scaffold: N=1OC(C[CH]Nc2ccccc2)CC1c3ccccc3

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.

790#19299
798#19306
2533#20970

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.51; 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.

Thrombin Molecule Binding
Dataset #14 · 829