Molecule card · MolClass #22495

4137

4137: 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: 22495
InChIKey: XSKUIRFHGKBSIY-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(OC)c(c1)N(C2CCCCC2)C(=O)C4=CCCC4(C(=O)NCc3ccc(cc3)C(=N)N)
Standard InChI: InChI=1S/C29H36N4O4/c1-36-22-15-16-26(37-2)25(17-22)33(21-7-4-3-5-8-21)29(35)24-10-6-9-23(24)28(34)32-18-19-11-13-20(14-12-19)27(30)31/h10-17,21,23H,3-9,18H2,1-2H3,(H3,30,31)(H,32,34)
Stored Murcko scaffold: c1ccc(cc1)N([CH]C2=CCCC2[CH]NCc3ccccc3)C4CCCCC4

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.

71#18590

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 504.622 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.153; 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 · 4137