Molecule card · MolClass #21401

2982

2982: 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: 21401
InChIKey: MNVTXUPCTQRIEV-UHFFFAOYSA-N
Canonical SMILES: CN(C)Cc1ccc(cc1)C(=O)Nc3ccc(cc3(C(=O)Nc2ccc(cn2)Cl))Cl
Standard InChI: InChI=1S/C22H20Cl2N4O2/c1-28(2)13-14-3-5-15(6-4-14)21(29)26-19-9-7-16(23)11-18(19)22(30)27-20-10-8-17(24)12-25-20/h3-12H,13H2,1-2H3,(H,26,29)(H,25,27,30)
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
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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 443.327 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.864; 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 · 2982