Molecule card · MolClass #21398

2979

2979: 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: 21398
InChIKey: KTYNKAIXVXBDAA-UHFFFAOYSA-N
Canonical SMILES: CC(=O)NNCc1ccc(cc1)C(=O)Nc3ccc(cc3(C(=O)Nc2ccc(cn2)Cl))Cl
Standard InChI: InChI=1S/C22H19Cl2N5O3/c1-13(30)29-26-11-14-2-4-15(5-3-14)21(31)27-19-8-6-16(23)10-18(19)22(32)28-20-9-7-17(24)12-25-20/h2-10,12,26H,11H2,1H3,(H,27,31)(H,29,30)(H,25,28,32)
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
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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.325 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.887; 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 · 2979