Molecule card · MolClass #21514

3096

3096: 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: 21514
InChIKey: HSEWIGIEWJQWBI-RUZDIDTESA-N
Canonical SMILES: COc1ccc(cc1)n6nc(C#N)c5CCN(c2ccc(cc2)c4ccccc4(CN3CCC(O)C3))C(=O)c56
Standard InChI: InChI=1S/C31H29N5O3/c1-39-26-12-10-24(11-13-26)36-30-28(29(18-32)33-36)15-17-35(31(30)38)23-8-6-21(7-9-23)27-5-3-2-4-22(27)19-34-16-14-25(37)20-34/h2-13,25,37H,14-17,19-20H2,1H3/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
3137#21555
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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 519.595 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.086; 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 · 3096