Molecule card · MolClass #21831

3430

3430: 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: 21831
InChIKey: VIWWTRPXELSSKK-CQSZACIVSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)C(=O)NC(COc2cccc(c2)C(=N)N)CC(=O)O
Standard InChI: InChI=1S/C19H21N5O4/c20-17(21)11-4-6-12(7-5-11)19(27)24-14(9-16(25)26)10-28-15-3-1-2-13(8-15)18(22)23/h1-8,14H,9-10H2,(H3,20,21)(H3,22,23)(H,24,27)(H,25,26)/t14-/m1/s1
Stored Murcko scaffold: O(c1ccccc1)CCN[CH]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.

521#19033
542#19052
3832#22205
4188#22541
17506367#50668
17431844#50808
17415720#50917
17413879#50948

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 175.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.951; 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.

Thrombin Molecule Binding
Dataset #14 · 3430