Molecule card · MolClass #20362

1889

1889: 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: 20362
InChIKey: UZAYUOPBAIRPKQ-DEOSSOPVSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)C2(Cc3ccccc3(C2))NC(=O)C(NCC(=O)O)C4CCCCC4
Standard InChI: InChI=1S/C28H35N5O4/c29-25(30)20-12-10-18(11-13-20)16-32-27(37)28(14-21-8-4-5-9-22(21)15-28)33-26(36)24(31-17-23(34)35)19-6-2-1-3-7-19/h4-5,8-13,19,24,31H,1-3,6-7,14-17H2,(H3,29,30)(H,32,37)(H,33,36)(H,34,35)/t24-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2(N[CH]CC3CCCCC3)Cc4ccccc4C2

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.

3940#22307

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 505.61 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.756; 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 · 1889