Molecule card · MolClass #18829

315

315: 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: 18829
InChIKey: QTYFXTWDKLMQPO-MBIQTGHCSA-N
Canonical SMILES: CN3C=C(NS(=O)(=O)Cc1ccccc1)C(=O)N(CC(=O)NC2CCCN(C(=N)N)C2(O))C3(=O)
Standard InChI: InChI=1S/C20H27N7O6S/c1-25-10-15(24-34(32,33)12-13-6-3-2-4-7-13)18(30)27(20(25)31)11-16(28)23-14-8-5-9-26(17(14)29)19(21)22/h2-4,6-7,10,14,17,24,29H,5,8-9,11-12H2,1H3,(H3,21,22)(H,23,28)/t14-,17?/m0/s1
Stored Murcko scaffold: [N]1C=C([CH]N([CH]1)C[CH]NC2CNCCC2)NSCc3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 197.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.539 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.176; 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 · 315