Molecule card · MolClass #20252

1778

1778: 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: 20252
InChIKey: UXQFXLBBPPHNHB-UHFFFAOYSA-N
Canonical SMILES: CCOc1cc(cc(c1)C(Nc2ccc(cc2)C(=N)N)C(=O)O)OCC
Standard InChI: InChI=1S/C19H23N3O4/c1-3-25-15-9-13(10-16(11-15)26-4-2)17(19(23)24)22-14-7-5-12(6-8-14)18(20)21/h5-11,17,22H,3-4H2,1-2H3,(H3,20,21)(H,23,24)
Stored Murcko scaffold: c1ccc(cc1)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.

(3-chloro-4-fluorophenyl)(4-methoxybenzyl)amine#2094
2045-52-5#2987
92-59-1#5415
833988#10662
833981#10663
766823#10709
1914316#12578
1914321#12579
1914360#12584
1698#20172
ZINC20430546#23589
26660820#33857
22414337#34805
7974262#35365
24821890#49156
22403684#50186
22403589#50187
17505464#50689
17415096#50867
17415143#50868

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 117.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.404 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.745; 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 · 1778