Molecule card · MolClass #21331

2912

2912: 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: 21331
InChIKey: QSZYNZWMQLIZPV-UHFFFAOYSA-N
Canonical SMILES: CC1CCN(CC1)C(=O)C(N)Cc2cccc(c2)C(=N)N
Standard InChI: InChI=1S/C16H24N4O/c1-11-5-7-20(8-6-11)16(21)14(17)10-12-3-2-4-13(9-12)15(18)19/h2-4,9,11,14H,5-8,10,17H2,1H3,(H3,18,19)
Stored Murcko scaffold: c1ccc(cc1)CC[CH]N2CCCCC2

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.

1313#19802
3904#22271

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 288.389 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.701; 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 · 2912