Molecule card · MolClass #21860

3461

3461: 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: 21860
InChIKey: ZMVHNEIIUIUTLA-UHFFFAOYSA-N
Canonical SMILES: NCCC1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c3cccc(c3)c4ccncc4
Standard InChI: InChI=1S/C28H34N6O3S/c29-12-7-20-10-15-34(16-11-20)28(35)26(18-21-3-1-5-24(17-21)27(30)31)33-38(36,37)25-6-2-4-23(19-25)22-8-13-32-14-9-22/h1-6,8-9,13-14,17,19-20,26,33H,7,10-12,15-16,18,29H2,(H3,30,31)
Stored Murcko scaffold: n1ccc(cc1)-c2cccc(SNC([CH]N3CCCCC3)Cc4ccccc4)c2

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 534.675 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.774; 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 · 3461