Molecule card · MolClass #19162

652

652: 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: 19162
InChIKey: JMJFXIKBBLYVJA-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)OCC(=O)Nc2ccc(cc2)C(=O)N3CCCC3(C(=O)O)
Standard InChI: InChI=1S/C21H22N4O5/c22-19(23)14-3-1-4-16(11-14)30-12-18(26)24-15-8-6-13(7-9-15)20(27)25-10-2-5-17(25)21(28)29/h1,3-4,6-9,11,17H,2,5,10,12H2,(H3,22,23)(H,24,26)(H,28,29)
Stored Murcko scaffold: O(c1ccccc1)C[CH]Nc2ccc(cc2)[CH]N3CCCC3

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.

623#19133
639#19149
645#19155

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.424 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.823; 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 · 652