Molecule card · MolClass #20419

1948

1948: 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: 20419
InChIKey: JJEPTCSFQFAEHF-AREMUKBSSA-N
Canonical SMILES: COc1ccc(cc1)n6nc(c5CCN(c2ccc(cc2)c4ccccc4(CN3CCC(O)C3))C(=O)c56)N(C)C
Standard InChI: InChI=1S/C32H35N5O3/c1-34(2)31-29-17-19-36(32(39)30(29)37(33-31)25-12-14-27(40-3)15-13-25)24-10-8-22(9-11-24)28-7-5-4-6-23(28)20-35-18-16-26(38)21-35/h4-15,26,38H,16-21H2,1-3H3/t26-/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
1950#20421
1951#20422
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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 537.653 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.979; 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 · 1948