Molecule card · MolClass #22608

4256

4256: 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: 22608
InChIKey: AWIQGIMATAEJMQ-STQMWFEESA-N
Canonical SMILES: N=C(N)NCCCC2NCCN(CC(=O)NC(CCCNC(N)=N)C(=O)c1nccs1)C2(=O)
Standard InChI: InChI=1S/C19H32N10O3S/c20-18(21)26-5-1-3-12(15(31)16-25-8-10-33-16)28-14(30)11-29-9-7-24-13(17(29)32)4-2-6-27-19(22)23/h8,10,12-13,24H,1-7,9,11H2,(H,28,30)(H4,20,21,26)(H4,22,23,27)/t12-,13-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]CN2[CH]CNCC2

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.

2879#21300
4711#23044

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 243.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.589 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.053; 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 · 4256