Molecule card · MolClass #21880

3481

3481: 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: 21880
InChIKey: DENPNXDAJOUNRS-UHFFFAOYSA-N
Canonical SMILES: CN3CC(C)(COc1ccc(cc1)C(=N)N)Oc2cc(ccc23)NC(=O)c4ccccc4
Standard InChI: InChI=1S/C25H26N4O3/c1-25(16-31-20-11-8-17(9-12-20)23(26)27)15-29(2)21-13-10-19(14-22(21)32-25)28-24(30)18-6-4-3-5-7-18/h3-14H,15-16H2,1-2H3,(H3,26,27)(H,28,30)
Stored Murcko scaffold: O(c1ccccc1)CC2Oc3cc(ccc3NC2)N[CH]c4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.5 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.818; 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 · 3481