Molecule card · MolClass #22187

3814

3814: 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: 22187
InChIKey: KRBWJELIPUIYSF-LBPRGKRZSA-N
Canonical SMILES: CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc3OCCOc3(c2)
Standard InChI: InChI=1S/C20H23N5O4/c1-12(14-4-7-16-17(10-14)29-9-8-28-16)24-18(26)11-23-20(27)25-15-5-2-13(3-6-15)19(21)22/h2-7,10,12H,8-9,11H2,1H3,(H3,21,22)(H,24,26)(H2,23,25,27)/t12-/m0/s1
Stored Murcko scaffold: O1c2ccc(cc2OCC1)CN[CH]CN[CH]Nc3ccccc3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.286; 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 · 3814