Molecule card · MolClass #22574

4222

4222: 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: 22574
InChIKey: KZELCPCYXYRHMC-RCSZBHJWSA-N
Canonical SMILES: NC(N)=NCCCC(NC(=O)C3CCCN3(C(=O)C(N)Cc2cccc1ccccc12))C(=O)CCC(=O)N4CCCCC4
Standard InChI: InChI=1S/C32H45N7O4/c33-25(21-23-11-6-10-22-9-2-3-12-24(22)23)31(43)39-20-8-14-27(39)30(42)37-26(13-7-17-36-32(34)35)28(40)15-16-29(41)38-18-4-1-5-19-38/h2-3,6,9-12,25-27H,1,4-5,7-8,13-21,33H2,(H,37,42)(H4,34,35,36)/t25?,26?,27-/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)cccc2CC[CH]N3CCCC3[CH]NC[CH]CC[CH]N4CCCCC4

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 591.745 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.344; 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 · 4222