Molecule card · MolClass #18830

316

316: 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: 18830
InChIKey: LMZXSQIAAPRXML-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2cc(ccc2(c1))S(=O)(=O)NN(Cc3cccc(c3)C(=N)N)C(=O)N4CCCCCC4
Standard InChI: InChI=1S/C26H31N5O4S/c1-35-23-11-9-21-17-24(12-10-20(21)16-23)36(33,34)29-31(26(32)30-13-4-2-3-5-14-30)18-19-7-6-8-22(15-19)25(27)28/h6-12,15-17,29H,2-5,13-14,18H2,1H3,(H3,27,28)
Stored Murcko scaffold: S(NN([CH]N1CCCCCC1)Cc2ccccc2)c3ccc4ccccc4c3

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.

274#18789
287#18802
2219#20677
3817#22190
4604#22944

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 509.623 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.532; 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 · 316