Molecule card · MolClass #18877

364

364: 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: 18877
InChIKey: RZIPCVBTKMXUKV-MRXNPFEDSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)C3CCC=C3(C(=O)N2CCCCC2)
Standard InChI: InChI=1S/C20H26N4O2/c21-18(22)15-9-7-14(8-10-15)13-23-19(25)16-5-4-6-17(16)20(26)24-11-2-1-3-12-24/h6-10,16H,1-5,11-13H2,(H3,21,22)(H,23,25)/t16-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2C([CH]N3CCCCC3)=CCC2

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.

2138#20604

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.447 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.793; 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 · 364