Molecule card · MolClass #20369

1898

1898: 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: 20369
InChIKey: MISBTXJXWSXZBF-UHFFFAOYSA-N
Canonical SMILES: NC(=N)N1CCc2ccc(cc2(C1))OCC3(CCN(CC3)c4ccncc4)C(=O)O
Standard InChI: InChI=1S/C22H27N5O3/c23-21(24)27-10-5-16-1-2-19(13-17(16)14-27)30-15-22(20(28)29)6-11-26(12-7-22)18-3-8-25-9-4-18/h1-4,8-9,13H,5-7,10-12,14-15H2,(H3,23,24)(H,28,29)
Stored Murcko scaffold: n1ccc(cc1)N2CCC(COc3ccc4c(c3)CNCC4)CC2

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.

3556#21955
3564#21963
3594#21988
3611#22004
3612#22005
3617#22010
4113#22472

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.482 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.554; 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 · 1898