Molecule card · MolClass #21823

3422

3422: 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: 21823
InChIKey: YNSWFYMVCYAQAR-SVQMELKDSA-N
Canonical SMILES: CN3C(=O)C(OCc1ccc(cc1)C(=N)N)Oc2cc(ccc23)C(=O)NC(CC(=O)O)c4ccccc4
Standard InChI: InChI=1S/C27H26N4O6/c1-31-21-12-11-19(25(34)30-20(14-23(32)33)17-5-3-2-4-6-17)13-22(21)37-27(26(31)35)36-15-16-7-9-18(10-8-16)24(28)29/h2-13,20,27H,14-15H2,1H3,(H3,28,29)(H,30,34)(H,32,33)/t20-,27?/m0/s1
Stored Murcko scaffold: [N]1[CH]C(Oc2cc(ccc12)[CH]NCc3ccccc3)OCc4ccccc4

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.

4110#22469

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 155.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 502.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.923; 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 · 3422