Structure of molecule 18662

Molecule card · MolClass #18662

146

146: 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
18662
InChIKey
BVMWUOUQNBEUQC-PMERELPUSA-N
Canonical SMILES
CN(CC(=O)NC(CCCCN)C(=O)C(=O)Nc1ccc(cc1)Oc2ccc(N)cc2)C(=O)c3ccccc3Sc4ccccc4(C#N)
Standard InChI
InChI=1S/C36H36N6O5S/c1-42(36(46)29-9-3-5-12-32(29)48-31-11-4-2-8-24(31)22-38)23-33(43)41-30(10-6-7-21-37)34(44)35(45)40-26-15-19-28(20-16-26)47-27-17-13-25(39)14-18-27/h2-5,8-9,11-20,30H,6-7,10,21,23,37,39H2,1H3,(H,40,45)(H,41,43)/t30-/m0/s1
Stored Murcko scaffold
[N]([CH]c1ccccc1Sc2ccccc2)C[CH]NC[CH][CH]Nc3ccc(Oc4ccccc4)cc3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
18
CDK 2.12 · 2026-08-19
Topological polar surface area
205.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
664.776 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.116
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 · 146