Molecule card · MolClass #21316

2896

2896: 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: 21316
InChIKey: GNIAQZVGIBOOFV-DEOSSOPVSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CC(=O)CN4CCCCC(NS(=O)(=O)c2ccc3ccccc3(c2))C4(=O)
Standard InChI: InChI=1S/C26H28N4O4S/c27-25(28)20-10-8-18(9-11-20)15-22(31)17-30-14-4-3-7-24(26(30)32)29-35(33,34)23-13-12-19-5-1-2-6-21(19)16-23/h1-2,5-6,8-13,16,24,29H,3-4,7,14-15,17H2,(H3,27,28)/t24-/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(C[CH]Cc2ccccc2)CCCC1)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.

No other molecules currently have this stored scaffold.

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 492.592 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.633; 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 · 2896