Molecule card · MolClass #22863

4521

4521: 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: 22863
InChIKey: ZUNGQETUPPHUGK-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)OC(=O)NN2CCOC(CC(=O)NCc1ccc(cc1)C(=N)N)C2(=O)
Standard InChI: InChI=1S/C19H27N5O5/c1-19(2,3)29-18(27)23-24-8-9-28-14(17(24)26)10-15(25)22-11-12-4-6-13(7-5-12)16(20)21/h4-7,14H,8-11H2,1-3H3,(H3,20,21)(H,22,25)(H,23,27)
Stored Murcko scaffold: [N]1[CH]C(OCC1)C[CH]NCc2ccccc2

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.

1182#19671

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.449 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.407; 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 · 4521