Molecule card · MolClass #20338

1864

1864: 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: 20338
InChIKey: ACVPPNXFXGZKPH-DEOSSOPVSA-N
Canonical SMILES: NC(=N)NCCC1CCN(CC1)C(=O)C(Cc2cccc(c2)C(=N)N)NS(=O)(=O)c4cccc3ccccc34
Standard InChI: InChI=1S/C28H35N7O3S/c29-26(30)22-8-3-5-20(17-22)18-24(27(36)35-15-12-19(13-16-35)11-14-33-28(31)32)34-39(37,38)25-10-4-7-21-6-1-2-9-23(21)25/h1-10,17,19,24,34H,11-16,18H2,(H3,29,30)(H4,31,32,33)/t24-/m0/s1
Stored Murcko scaffold: S(NC([CH]N1CCCCC1)Cc2ccccc2)c3cccc4ccccc34

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.

2770#21198

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 549.69 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.735; 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 · 1864