Molecule card · MolClass #21730

3323

3323: 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: 21730
InChIKey: IBKZIKACZDDSRS-UHFFFAOYSA-N
Canonical SMILES: Cc1nsc(C)c1S(=O)(=O)N3CCN(CC(=O)NC(CCCN=C(N)N)C(=O)c2nccs2)C(=O)C3
Standard InChI: InChI=1S/C20H28N8O5S3/c1-12-18(13(2)35-26-12)36(32,33)28-8-7-27(16(30)11-28)10-15(29)25-14(4-3-5-24-20(21)22)17(31)19-23-6-9-34-19/h6,9,14H,3-5,7-8,10-11H2,1-2H3,(H,25,29)(H4,21,22,24)
Stored Murcko scaffold: n1scc(SN2C[CH]N(C[CH]NC[CH]c3nccs3)CC2)c1

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 258.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 556.686 g/mol; CDK 2.12 · 2026-08-19
XLogP: -2.318; 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 · 3323