Molecule card · MolClass #22798

4454

4454: 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: 22798
InChIKey: RZCGFKOLPIVLDE-FQLXRVMXSA-N
Canonical SMILES: COC(=O)C(Cc1cccc(c1)C(=N)N)C(Cc2ccccc2)NC(=O)c3ccc(cc3)c4ccccc4
Standard InChI: InChI=1S/C32H31N3O3/c1-38-32(37)28(20-23-11-8-14-27(19-23)30(33)34)29(21-22-9-4-2-5-10-22)35-31(36)26-17-15-25(16-18-26)24-12-6-3-7-13-24/h2-19,28-29H,20-21H2,1H3,(H3,33,34)(H,35,36)/t28-,29-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)-c2ccc(cc2)[CH]NC(Cc3ccccc3)CCc4ccccc4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 505.608 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.481; 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 · 4454