Molecule card · MolClass #20236

1349

1349: 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: 20236
InChIKey: GZMSHLOXDAUHID-OWJIYDKWSA-N
Canonical SMILES: CC(C)(c1ccccc1)c2cccc(c2)S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCCCC3(CO)
Standard InChI: InChI=1S/C27H39N5O4S/c1-27(2,20-10-4-3-5-11-20)21-12-8-14-23(18-21)37(35,36)31-24(15-9-16-30-26(28)29)25(34)32-17-7-6-13-22(32)19-33/h3-5,8,10-12,14,18,22,24,31,33H,6-7,9,13,15-17,19H2,1-2H3,(H4,28,29,30)/t22-,24?/m0/s1
Stored Murcko scaffold: S(NC[CH]N1CCCCC1)c2cccc(c2)Cc3ccccc3

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.

1306#19795

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 159.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 529.697 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.454; 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 · 1349