Molecule card · MolClass #21878

3479

3479: 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: 21878
InChIKey: UTTIMXNRMSCOLR-UHFFFAOYSA-N
Canonical SMILES: CN3CC(C)(COc1ccc(cc1)C(=N)N)Oc2cc(ccc23)NC(=O)CCC(=O)O
Standard InChI: InChI=1S/C22H26N4O5/c1-22(13-30-16-6-3-14(4-7-16)21(23)24)12-26(2)17-8-5-15(11-18(17)31-22)25-19(27)9-10-20(28)29/h3-8,11H,9-10,12-13H2,1-2H3,(H3,23,24)(H,25,27)(H,28,29)
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.

4105#22464

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.466 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.471; 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 · 3479