Molecule card · MolClass #21526

3108

3108: 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: 21526
InChIKey: JXBAFPJRXHECOM-IEAFHPEVSA-N
Canonical SMILES: CC(C)CC(NC(=O)C(O)Cc1ccccc1)C(=O)N3C4CCCCC4(CC3(C(=O)NCc2ccc(cc2)C(=N)N))
Standard InChI: InChI=1S/C32H43N5O4/c1-20(2)16-25(36-31(40)28(38)17-21-8-4-3-5-9-21)32(41)37-26-11-7-6-10-24(26)18-27(37)30(39)35-19-22-12-14-23(15-13-22)29(33)34/h3-5,8-9,12-15,20,24-28,38H,6-7,10-11,16-19H2,1-2H3,(H3,33,34)(H,35,39)(H,36,40)/t24-,25+,26-,27-,28+/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
3109#21527
3680#22070
3696#22083

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 561.716 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.364; 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 · 3108