Molecule card · MolClass #21555

3137

3137: 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: 21555
InChIKey: CFMAGVSIRHKWHW-RUZDIDTESA-N
Canonical SMILES: CNc2nn(c1ccc(cc1)OC)c3C(=O)N(CCc23)c4ccc(cc4)c6ccccc6(CN5CCC(O)C5)
Standard InChI: InChI=1S/C31H33N5O3/c1-32-30-28-16-18-35(31(38)29(28)36(33-30)24-11-13-26(39-2)14-12-24)23-9-7-21(8-10-23)27-6-4-3-5-22(27)19-34-17-15-25(37)20-34/h3-14,25,37H,15-20H2,1-2H3,(H,32,33)/t25-/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
1951#20422
1956#20427
3090#21508
3096#21514
4289#22641
4924#23246

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 523.627 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.416; 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 · 3137