Molecule card · MolClass #22749

4401

4401: 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: 22749
InChIKey: DGZFABMGTRRPRQ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CN(c1ccc3c(c1)OC(C)(COc2ccc(cc2)C(=N)N)CN3(C))C(=O)c4ccccc4
Standard InChI: InChI=1S/C29H32N4O5/c1-4-36-26(34)17-33(28(35)21-8-6-5-7-9-21)22-12-15-24-25(16-22)38-29(2,18-32(24)3)19-37-23-13-10-20(11-14-23)27(30)31/h5-16H,4,17-19H2,1-3H3,(H3,30,31)
Stored Murcko scaffold: [N]([CH]c1ccccc1)c2ccc3NCC(Oc3c2)COc4ccccc4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 516.589 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.086; 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 · 4401