Molecule card · MolClass #18905

392

392: 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: 18905
InChIKey: HKJZTQIOEKZFJH-LOYHVIPDSA-N
Canonical SMILES: COC(=O)C(Cc1cccc(c1)C(=N)N)C(CC2CCCCC2)NC(=O)c3ccc(cc3)c4cccc(CN)c4
Standard InChI: InChI=1S/C33H40N4O3/c1-40-33(39)29(19-23-9-5-12-28(17-23)31(35)36)30(20-22-7-3-2-4-8-22)37-32(38)26-15-13-25(14-16-26)27-11-6-10-24(18-27)21-34/h5-6,9-18,22,29-30H,2-4,7-8,19-21,34H2,1H3,(H3,35,36)(H,37,38)/t29-,30-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)-c2ccc(cc2)[CH]NC(CCc3ccccc3)CC4CCCCC4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 540.697 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.96; 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 · 392