Molecule card · MolClass #22251

3883

3883: 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: 22251
InChIKey: OQTYNRRAPFIBMG-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(cc(c1)C(=O)N(CC2CC2)Cc3ccccn3)OCCCON=C(N)N
Standard InChI: InChI=1S/C22H29N5O3/c1-16-11-18(13-20(12-16)29-9-4-10-30-26-22(23)24)21(28)27(14-17-6-7-17)15-19-5-2-3-8-25-19/h2-3,5,8,11-13,17H,4,6-7,9-10,14-15H2,1H3,(H4,23,24,26)
Stored Murcko scaffold: n1ccccc1CN([CH]c2ccccc2)CC3CC3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 411.498 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.14; 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 · 3883