Molecule card · MolClass #22470

4111

4111: 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: 22470
InChIKey: GEJPIBYDWDPPLK-UHFFFAOYSA-N
Canonical SMILES: CC(C)CNC(=O)c1ccc(c(c1)C(=O)O)c4ccc(Cc2ccccc2)cc4(C(=O)Nc3ccc(cc3)C(=N)N)
Standard InChI: InChI=1S/C33H32N4O4/c1-20(2)19-36-31(38)24-11-15-27(29(18-24)33(40)41)26-14-8-22(16-21-6-4-3-5-7-21)17-28(26)32(39)37-25-12-9-23(10-13-25)30(34)35/h3-15,17-18,20H,16,19H2,1-2H3,(H3,34,35)(H,36,38)(H,37,39)(H,40,41)
Stored Murcko scaffold: c1ccc(cc1)N[CH]c2cc(ccc2-c3ccccc3)Cc4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 548.633 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.607; 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 · 4111