Molecule card · MolClass #21370

2951

2951: 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: 21370
InChIKey: YKKYDLKWIDWCEH-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc4c(c1)ncn4(CC(=O)N2CCC(CC2)Cc3ccccc3)
Standard InChI: InChI=1S/C22H25N5O/c23-22(24)18-6-7-20-19(13-18)25-15-27(20)14-21(28)26-10-8-17(9-11-26)12-16-4-2-1-3-5-16/h1-7,13,15,17H,8-12,14H2,(H3,23,24)
Stored Murcko scaffold: n1cn(c2ccccc12)C[CH]N3CCC(Cc4ccccc4)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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.362; 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 · 2951