Molecule card · MolClass #20007

1523

1523: 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: 20007
InChIKey: CUZYJYQKNBFGRX-MRXNPFEDSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN1CCN(CC1(=O))C(=O)c2ccc(cc2)Cl)C(=O)c3nccs3
Standard InChI: InChI=1S/C22H26ClN7O4S/c23-15-5-3-14(4-6-15)21(34)30-10-9-29(18(32)13-30)12-17(31)28-16(2-1-7-27-22(24)25)19(33)20-26-8-11-35-20/h3-6,8,11,16H,1-2,7,9-10,12-13H2,(H,28,31)(H4,24,25,27)/t16-/m1/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]CN([CH]c3ccccc3)CC2

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.

3162#21580
4543#22884

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 189.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 520.006 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.459; 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 · 1523