Molecule card · MolClass #18754

238

238: 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: 18754
InChIKey: LNTMHVQVPOJUBZ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(CSc1ccc(c(c1)Cl)Cl)N3C(=O)N4CC=CC(C(=O)NCc2ccc(N)nc2(C))N4(C3(=O))
Standard InChI: InChI=1S/C25H26Cl2N6O5S/c1-3-38-23(35)20(13-39-16-7-8-17(26)18(27)11-16)32-24(36)31-10-4-5-19(33(31)25(32)37)22(34)29-12-15-6-9-21(28)30-14(15)2/h4-9,11,19-20H,3,10,12-13H2,1-2H3,(H2,28,30)(H,29,34)
Stored Murcko scaffold: n1cccc(c1)CN[CH]C2C=CCn3cn(cn32)CCSc4ccccc4

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.

213#18729
223#18739
226#18746
228#18834
222#18902
2183#20645
2239#20692
2199#21576
3813#22186
207#22745
4944#23265
2226#23411
217#23420

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 593.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.031; 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 · 238