Molecule card · MolClass #23243

4921

4921: 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: 23243
InChIKey: PWHBUXLKTXHYAP-QHCPKHFHSA-N
Canonical SMILES: CCOC(=O)NC(CCCCN)C(=O)c4noc(Cc1ccc(cc1)C(=O)NC2Cc3ccccc3(C2))n4
Standard InChI: InChI=1S/C28H33N5O5/c1-2-37-28(36)31-23(9-5-6-14-29)25(34)26-32-24(38-33-26)15-18-10-12-19(13-11-18)27(35)30-22-16-20-7-3-4-8-21(20)17-22/h3-4,7-8,10-13,22-23H,2,5-6,9,14-17,29H2,1H3,(H,30,35)(H,31,36)/t23-/m0/s1
Stored Murcko scaffold: n1oc(nc1)Cc2ccc(cc2)[CH]NC3Cc4ccccc4C3

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.

No other molecules currently have this stored 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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 149.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 519.593 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.176; 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 · 4921