Molecule card · MolClass #21527

3109

3109: 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: 21527
InChIKey: QMAMAGHIGNATAS-MCNYKVIWSA-N
Canonical SMILES: CCC(C)C(NC(=O)CCc1ccccc1)C(=O)N3C4CCCCC4(CC3(C(=O)NCc2ccc(cc2)C(=N)N))
Standard InChI: InChI=1S/C32H43N5O3/c1-3-21(2)29(36-28(38)18-15-22-9-5-4-6-10-22)32(40)37-26-12-8-7-11-25(26)19-27(37)31(39)35-20-23-13-16-24(17-14-23)30(33)34/h4-6,9-10,13-14,16-17,21,25-27,29H,3,7-8,11-12,15,18-20H2,1-2H3,(H3,33,34)(H,35,39)(H,36,38)/t21-,25-,26-,27-,29+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CN[CH]CCc3ccccc3)C4CCCCC4C2

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.

1973#20444
3084#21502
3108#21526
3680#22070
3696#22083

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 545.717 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.917; 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 · 3109