Molecule card · MolClass #22293

3926

3926: 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: 22293
InChIKey: NEEBGCAKJPDPFV-UHFFFAOYSA-N
Canonical SMILES: C5CCC(CCNc3nccc4oc(Cc1ccccc1n2cnnn2)nc34)NC5
Standard InChI: InChI=1S/C21H24N8O/c1-2-7-17(29-14-25-27-28-29)15(5-1)13-19-26-20-18(30-19)9-12-24-21(20)23-11-8-16-6-3-4-10-22-16/h1-2,5,7,9,12,14,16,22H,3-4,6,8,10-11,13H2,(H,23,24)
Stored Murcko scaffold: n1ncn(n1)-c2ccccc2Cc3nc4c(nccc4o3)NCCC5NCCCC5

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.

1773#20247

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 404.469 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.721; 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 · 3926