Molecule card · MolClass #23247

4925

4925: 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: 23247
InChIKey: IAQAHRYWSCHKQI-VMAPGKTHSA-N
Canonical SMILES: CC(C)CC(NC(=O)C(O)Cc1ccccc1)C(=O)N2C3CCCCC3(CC2(C(=O)NCCCCNC(=N)N))
Standard InChI: InChI=1S/C29H46N6O4/c1-19(2)16-22(34-27(38)25(36)17-20-10-4-3-5-11-20)28(39)35-23-13-7-6-12-21(23)18-24(35)26(37)32-14-8-9-15-33-29(30)31/h3-5,10-11,19,21-25,36H,6-9,12-18H2,1-2H3,(H,32,37)(H,34,38)(H4,30,31,33)/t21-,22+,23-,24-,25+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC[CH]NC[CH]N2CCC3CCCCC23

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.

1983#20454
3112#21530

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 17; CDK 2.12 · 2026-08-19
Topological polar surface area: 160.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 542.714 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.367; 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 · 4925