Molecule card · MolClass #20422

1951

1951: 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: 20422
InChIKey: ZGFNARQDWZHFIU-HHHXNRCGSA-N
Canonical SMILES: COc1ccc(cc1)n6nc(NC(=O)OC(C)(C)C)c5CCN(c2ccc(cc2)c4ccccc4(CN3CCC(O)C3))C(=O)c56
Standard InChI: InChI=1S/C35H39N5O5/c1-35(2,3)45-34(43)36-32-30-18-20-39(33(42)31(30)40(37-32)26-13-15-28(44-4)16-14-26)25-11-9-23(10-12-25)29-8-6-5-7-24(29)21-38-19-17-27(41)22-38/h5-16,27,41H,17-22H2,1-4H3,(H,36,37,43)/t27-/m1/s1
Stored Murcko scaffold: n1cc2c([CH]N(c3ccc(cc3)-c4ccccc4CN5CCCC5)CC2)n1-c6ccccc6

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.

1905#20376
1935#20406
1943#20414
1946#20417
1948#20419
1950#20421
1956#20427
3090#21508
3096#21514
3137#21555
4289#22641
4924#23246

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 609.716 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.495; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1951