Molecule card · MolClass #22745

207

207: 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: 22745
InChIKey: CVEXMROMDNDMQU-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C(CSc1ccc(c(c1)Cl)Cl)N3C(=O)N4CC=CC(C(=O)NCc2ccc(N)nc2(C))N4(C3(=O))
Standard InChI: InChI=1S/C24H24Cl2N6O5S/c1-13-14(5-8-20(27)29-13)11-28-21(33)18-4-3-9-30-23(35)31(24(36)32(18)30)19(22(34)37-2)12-38-15-6-7-16(25)17(26)10-15/h3-8,10,18-19H,9,11-12H2,1-2H3,(H2,27,29)(H,28,33)
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
238#18754
228#18834
222#18902
2183#20645
2239#20692
2199#21576
3813#22186
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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 579.457 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.608; 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 · 207