Molecule card · MolClass #20121

1647

1647: 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: 20121
InChIKey: BEIQTGVHNZJBMA-UHFFFAOYSA-N
Canonical SMILES: NNCc1ccc(cc1)C(=O)Nc3ccc(cc3(C(=O)Nc2ccc(cn2)Cl))Cl
Standard InChI: InChI=1S/C20H17Cl2N5O2/c21-14-5-7-17(26-19(28)13-3-1-12(2-4-13)10-25-23)16(9-14)20(29)27-18-8-6-15(22)11-24-18/h1-9,11,25H,10,23H2,(H,26,28)(H,24,27,29)
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
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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.288 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.011; 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 · 1647