Molecule card · MolClass #18607

88

88: 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: 18607
InChIKey: OFDAQIKHAJYTBV-MRXNPFEDSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN2C=CC=C(NS(=O)(=O)Cc1ccccc1(F))C2(=O))C(=O)O
Standard InChI: InChI=1S/C20H25FN6O6S/c21-14-6-2-1-5-13(14)12-34(32,33)26-15-8-4-10-27(18(15)29)11-17(28)25-16(19(30)31)7-3-9-24-20(22)23/h1-2,4-6,8,10,16,26H,3,7,9,11-12H2,(H,25,28)(H,30,31)(H4,22,23,24)/t16-/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.

106#18625
3321#21728
4374#22723

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 203.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 496.514 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.557; 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 · 88