Molecule card · MolClass #20328

1854

1854: 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: 20328
InChIKey: UCIJITPGDYFDEK-SJORKVTESA-N
Canonical SMILES: Cn3nc(CNC(=O)C2C=CCN2(C(=O)C(CC1CCCCC1)NCC(=O)O))cc3(C(=N)N)
Standard InChI: InChI=1S/C22H33N7O4/c1-28-18(20(23)24)11-15(27-28)12-26-21(32)17-8-5-9-29(17)22(33)16(25-13-19(30)31)10-14-6-3-2-4-7-14/h5,8,11,14,16-17,25H,2-4,6-7,9-10,12-13H2,1H3,(H3,23,24)(H,26,32)(H,30,31)/t16-,17+/m1/s1
Stored Murcko scaffold: n1[nH]ccc1CN[CH]C2C=CCN2[CH]CCC3CCCCC3

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 166.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 459.543 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.028; 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 · 1854