Molecule card · MolClass #20107

1633

1633: 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: 20107
InChIKey: NOISQJMTOKEJSD-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N(C)CCN(C)Cc1ccc(cc1)C(=O)Nc3ccc(cc3(C(=O)Nc2ccc(cn2)Cl))Cl
Standard InChI: InChI=1S/C26H28Cl2N6O2/c1-17(29)34(3)13-12-33(2)16-18-4-6-19(7-5-18)25(35)31-23-10-8-20(27)14-22(23)26(36)32-24-11-9-21(28)15-30-24/h4-11,14-15,29H,12-13,16H2,1-3H3,(H,31,35)(H,30,32,36)
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
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
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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 527.446 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.595; 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 · 1633