Molecule card · MolClass #22464

4105

4105: 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: 22464
InChIKey: NFDSFSRYJVNLCI-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CCC(=O)Nc1ccc3c(c1)OC(C)(COc2ccc(cc2)C(=N)N)CN3(C)
Standard InChI: InChI=1S/C24H30N4O5/c1-4-31-22(30)12-11-21(29)27-17-7-10-19-20(13-17)33-24(2,14-28(19)3)15-32-18-8-5-16(6-9-18)23(25)26/h5-10,13H,4,11-12,14-15H2,1-3H3,(H3,25,26)(H,27,29)
Stored Murcko scaffold: O(c1ccccc1)CC2Oc3ccccc3NC2

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.

3479#21878

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.215; 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 · 4105