Molecule card · MolClass #21784

3381

3381: 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: 21784
InChIKey: FKYSRGARKISERA-HSZRJFAPSA-N
Canonical SMILES: NC(=N)c1cccc(c1)C(=O)NC(c2ccccc2)C(=O)N3CCN(CC3)c4ccccc4
Standard InChI: InChI=1S/C26H27N5O2/c27-24(28)20-10-7-11-21(18-20)25(32)29-23(19-8-3-1-4-9-19)26(33)31-16-14-30(15-17-31)22-12-5-2-6-13-22/h1-13,18,23H,14-17H2,(H3,27,28)(H,29,32)/t23-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)[CH]NC([CH]N2CCN(c3ccccc3)CC2)c4ccccc4

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.

102#18621
2886#21306

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 441.526 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.857; 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 · 3381