Molecule card · MolClass #21733

3326

3326: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 21733
InChIKey: HZXNJMYMOIYCPJ-QSCSDJCXSA-N
Canonical SMILES: NC(=N)N3CCCC(NC(=O)CN2CCCCC(N)(Cc1ccccc1)C2(=O))C3(O)
Standard InChI: InChI=1S/C21H32N6O3/c22-20(23)27-12-6-9-16(18(27)29)25-17(28)14-26-11-5-4-10-21(24,19(26)30)13-15-7-2-1-3-8-15/h1-3,7-8,16,18,29H,4-6,9-14,24H2,(H3,22,23)(H,25,28)/t16-,18?,21+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC2[CH]N(C[CH]NC3CNCCC3)CCCC2

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.

674#19184
4200#22553

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.518 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.027; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3326