Molecule card · MolClass #22441

4082

4082: 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: 22441
InChIKey: LTHCKUVKEGEEGL-UHFFFAOYSA-N
Canonical SMILES: O=C(NCC1CCN(CC1)c2ccncc2)c3ccc(F)c(c3)OCCc4ccc(cn4)Cl
Standard InChI: InChI=1S/C25H26ClFN4O2/c26-20-2-3-21(29-17-20)9-14-33-24-15-19(1-4-23(24)27)25(32)30-16-18-7-12-31(13-8-18)22-5-10-28-11-6-22/h1-6,10-11,15,17-18H,7-9,12-14,16H2,(H,30,32)
Stored Murcko scaffold: n1ccc(cc1)N2CCC(CN[CH]c3cccc(OCCc4ncccc4)c3)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.

4651#22986

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.952 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.457; 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 · 4082