Molecule card · MolClass #18625

106

106: 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: 18625
InChIKey: OECPVFSZEWVKDZ-GOSISDBHSA-N
Canonical SMILES: COC(=O)c2ccc(F)cc2(CS(=O)(=O)NC1=CC=C(C)N(CC(=O)NC(CCCN=C(N)N)C(=O)O)C1(=O))
Standard InChI: InChI=1S/C23H29FN6O8S/c1-13-5-8-17(29-39(36,37)12-14-10-15(24)6-7-16(14)22(35)38-2)20(32)30(13)11-19(31)28-18(21(33)34)4-3-9-27-23(25)26/h5-8,10,18,29H,3-4,9,11-12H2,1-2H3,(H,28,31)(H,33,34)(H4,25,26,27)/t18-/m1/s1
Stored Murcko scaffold: n1cccc(c1)NSCc2ccccc2

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.

88#18607
3321#21728
4374#22723

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 231.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 568.577 g/mol; CDK 2.12 · 2026-08-19
XLogP: -2.046; 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 · 106