Molecule card · MolClass #21649

3235

3235: 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: 21649
InChIKey: BESVJPPKTOOXIB-HVEGKCCWSA-N
Canonical SMILES: NC(=N)C3CCCC(NC(=O)CN2CCC(NS(=O)(=O)Cc1ccccc1)C2(=O))C3(O)
Standard InChI: InChI=1S/C20H29N5O5S/c21-19(22)14-7-4-8-15(18(14)27)23-17(26)11-25-10-9-16(20(25)28)24-31(29,30)12-13-5-2-1-3-6-13/h1-3,5-6,14-16,18,24,27H,4,7-12H2,(H3,21,22)(H,23,26)/t14?,15?,16-,18?/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(C[CH]NC2CCCCC2)CC1)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; 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: 174.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.542 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.521; 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 · 3235