Molecule card · MolClass #22442

4083

4083: 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: 22442
InChIKey: JCDNVUUQGUIZBU-UHFFFAOYSA-N
Canonical SMILES: CNCc1ccc(cc1)C(=O)Nc3ccc(cc3(C(=O)Nc2ccc(cn2)Cl))Cl
Standard InChI: InChI=1S/C21H18Cl2N4O2/c1-24-11-13-2-4-14(5-3-13)20(28)26-18-8-6-15(22)10-17(18)21(29)27-19-9-7-16(23)12-25-19/h2-10,12,24H,11H2,1H3,(H,26,28)(H,25,27,29)
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
1637#20111
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

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 429.3 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.625; 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 · 4083