Molecule card · MolClass #20545

2077

2077: 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: 20545
InChIKey: IWEIWIWPRAOAAI-UHFFFAOYSA-N
Canonical SMILES: COc4cccc(CNC(=O)C3CCCN3(C(=O)C(N)C(c1ccccc1)c2ccccc2))c4
Standard InChI: InChI=1S/C28H31N3O3/c1-34-23-15-8-10-20(18-23)19-30-27(32)24-16-9-17-31(24)28(33)26(29)25(21-11-4-2-5-12-21)22-13-6-3-7-14-22/h2-8,10-15,18,24-26H,9,16-17,19,29H2,1H3,(H,30,32)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CC(c3ccccc3)c4ccccc4)CCC2

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.

1#18559
5#18562
4#18564
2#18565
7#18566
23#18567
17#18573
3#18574
22#18577
12#18609
6#18622
33#18707
891#19392
956#19445
1081#19570
1118#19607
2050#20518
2064#20532
2073#20541
2117#20584

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 84.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 457.565 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.615; 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 · 2077