Molecule card · MolClass #19611

1122

1122: 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: 19611
InChIKey: GQJHNLAPADDXSE-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CCN(CC1CC1)C(=O)c2cc(C)cc(c2)OCCCON=C(N)N
Standard InChI: InChI=1S/C21H32N4O5/c1-3-28-19(26)7-8-25(14-16-5-6-16)20(27)17-11-15(2)12-18(13-17)29-9-4-10-30-24-21(22)23/h11-13,16H,3-10,14H2,1-2H3,(H4,22,23,24)
Stored Murcko scaffold: [N]([CH]c1ccccc1)CC2CC2

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.

1096#19585
1098#19587
2634#21065
2734#21162

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.503 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.877; 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 · 1122