Molecule card · MolClass #21826

3425

3425: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 21826
InChIKey: UYGNDEAYDITYQP-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)C(=O)Nc3ccccc3(C(=O)Nc2ccc(cn2)Cl)
Standard InChI: InChI=1S/C20H16ClN5O2/c21-14-9-10-17(24-11-14)26-20(28)15-3-1-2-4-16(15)25-19(27)13-7-5-12(6-8-13)18(22)23/h1-11H,(H3,22,23)(H,25,27)(H,24,26,28)
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
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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.827 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.101; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3425