Molecule card · MolClass #20111

1637

1637: 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: 20111
InChIKey: HYRCDHDYZCEOBC-UHFFFAOYSA-N
Canonical SMILES: CN(CC(=O)O)Cc1ccc(cc1)C(=O)Nc3ccc(cc3(C(=O)Nc2ccc(cn2)Cl))Cl
Standard InChI: InChI=1S/C23H20Cl2N4O4/c1-29(13-21(30)31)12-14-2-4-15(5-3-14)22(32)27-19-8-6-16(24)10-18(19)23(33)28-20-9-7-17(25)11-26-20/h2-11H,12-13H2,1H3,(H,27,32)(H,30,31)(H,26,28,33)
Stored Murcko scaffold: n1ccccc1N[CH]c2ccccc2N[CH]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.

1614#20088
1621#20095
1623#20097
1625#20099
1627#20101
1633#20107
1641#20115
1647#20121
1660#20134
1675#20149
1903#20374
2979#21398
2982#21401
3000#21419
3004#21423
3006#21425
3425#21826
3526#21925
3531#21930
4083#22442

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 487.336 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.08; 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 · 1637