Molecule card · MolClass #21920

3521

3521: 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: 21920
InChIKey: KAYAWKRNJYZZLR-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CCC(=O)N(Cc1ccccc1)c2ccc4c(c2)OC(C)(COc3ccc(cc3)C(=N)N)CN4(C)
Standard InChI: InChI=1S/C31H36N4O5/c1-4-38-29(37)17-16-28(36)35(19-22-8-6-5-7-9-22)24-12-15-26-27(18-24)40-31(2,20-34(26)3)21-39-25-13-10-23(11-14-25)30(32)33/h5-15,18H,4,16-17,19-21H2,1-3H3,(H3,32,33)
Stored Murcko scaffold: [N](c1ccc2NCC(Oc2c1)COc3ccccc3)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.

3446#21846
3452#21852
3527#21926

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 544.643 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.067; 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 · 3521