Molecule card · MolClass #22919

4579

4579: 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: 22919
InChIKey: XSPHSWHLHARGRZ-MIJJZIGMSA-N
Canonical SMILES: CC(C)C(NCC(=O)O)C(=O)NC2(Cc3ccc1ccccc1c3(C2))C(=O)NCc4ccc(cc4)C(=N)N
Standard InChI: InChI=1S/C29H33N5O4/c1-17(2)25(32-16-24(35)36)27(37)34-29(28(38)33-15-18-7-9-20(10-8-18)26(30)31)13-21-12-11-19-5-3-4-6-22(19)23(21)14-29/h3-12,17,25,32H,13-16H2,1-2H3,(H3,30,31)(H,33,38)(H,34,37)(H,35,36)/t25-,29?/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2Cc3ccc4ccccc4c3C2

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 515.605 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.655; 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 · 4579