Molecule card · MolClass #22858

4516

4516: 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: 22858
InChIKey: QTRWTSNCRJGABC-UHFFFAOYSA-N
Canonical SMILES: CN(C1CCCC1)C(=O)c2cc(cc(c2)Cl)OCCCON=C(N)N
Standard InChI: InChI=1S/C17H25ClN4O3/c1-22(14-5-2-3-6-14)16(23)12-9-13(18)11-15(10-12)24-7-4-8-25-21-17(19)20/h9-11,14H,2-8H2,1H3,(H4,19,20,21)
Stored Murcko scaffold: [N]([CH]c1ccccc1)C2CCCC2

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.

1116#19605
1127#19616

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.859 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.299; 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 · 4516