Molecule card · MolClass #21065

2634

2634: 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: 21065
InChIKey: XRJDTRCHLPXAQX-UHFFFAOYSA-N
Canonical SMILES: COCCN(CC1CC1)C(=O)c2cc(cc(c2)Cl)OCCCON=C(N)N
Standard InChI: InChI=1S/C18H27ClN4O4/c1-25-8-5-23(12-13-3-4-13)17(24)14-9-15(19)11-16(10-14)26-6-2-7-27-22-18(20)21/h9-11,13H,2-8,12H2,1H3,(H4,20,21,22)
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
1122#19611
2734#21162

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.885 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.588; 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 · 2634