Molecule card · MolClass #21300

2879

2879: 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: 21300
InChIKey: CUDXSHIKWVJPHQ-SNVBAGLBSA-N
Canonical SMILES: NC(=N)NCCCC(NC(=O)CN1CCNCC1(=O))C(=O)c2nccs2
Standard InChI: InChI=1S/C15H23N7O3S/c16-15(17)20-3-1-2-10(13(25)14-19-5-7-26-14)21-11(23)9-22-6-4-18-8-12(22)24/h5,7,10,18H,1-4,6,8-9H2,(H,21,23)(H4,16,17,20)/t10-/m1/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.

4256#22608
4711#23044

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.455 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.479; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2879