Molecule card · MolClass #21985

3591

3591: 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: 21985
InChIKey: WQVKYLFBJMWDHZ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)N1CCc2ccc(cc2(C1))OCC3CCN(CC3)c5ccnc4ccccc45
Standard InChI: InChI=1S/C25H29N5O/c26-25(27)30-14-10-19-5-6-21(15-20(19)16-30)31-17-18-8-12-29(13-9-18)24-7-11-28-23-4-2-1-3-22(23)24/h1-7,11,15,18H,8-10,12-14,16-17H2,(H3,26,27)
Stored Murcko scaffold: n1ccc(c2ccccc12)N3CCC(COc4ccc5c(c4)CNCC5)CC3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.532 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.953; 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 · 3591