Molecule card · MolClass #20378

1907

1907: 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: 20378
InChIKey: OPEFANHGJWQXDF-UHFFFAOYSA-N
Canonical SMILES: CC(C)CNC(=O)c3ccc(c2ccccc2(C(=O)Nc1ccc(cc1)C(=N)N))c(c3)C(=O)O
Standard InChI: InChI=1S/C26H26N4O4/c1-15(2)14-29-24(31)17-9-12-20(22(13-17)26(33)34)19-5-3-4-6-21(19)25(32)30-18-10-7-16(8-11-18)23(27)28/h3-13,15H,14H2,1-2H3,(H3,27,28)(H,29,31)(H,30,32)(H,33,34)
Stored Murcko scaffold: c1ccc(cc1)N[CH]c2ccccc2-c3ccccc3

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.

2989#21408
3018#21437
3331#21737
3466#21865
3467#21866
3470#21869
3471#21870
3472#21871
3491#21890
3497#21896
3505#21904
3534#21933
3539#21938
3540#21939
3541#21940
3546#21945
4104#22463
4360#22709
4740#23071
4741#23072

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.51 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.641; 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 · 1907