Molecule card · MolClass #22883

4542

4542: 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: 22883
InChIKey: XGTPYKHUAXOBKQ-QGZVFWFLSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN1CCN(CC1(=O))C(=O)Cc2ccc(cc2)Cl)C(=O)c3nccs3
Standard InChI: InChI=1S/C23H28ClN7O4S/c24-16-5-3-15(4-6-16)12-19(33)31-10-9-30(20(34)14-31)13-18(32)29-17(2-1-7-28-23(25)26)21(35)22-27-8-11-36-22/h3-6,8,11,17H,1-2,7,9-10,12-14H2,(H,29,32)(H4,25,26,28)/t17-/m1/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]CN([CH]Cc3ccccc3)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.

2035#20506
3268#21681

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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 189.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 534.033 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.271; 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 · 4542