Molecule card · MolClass #21918

3519

3519: 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: 21918
InChIKey: YGUNDOMQXJSNFY-UHFFFAOYSA-N
Canonical SMILES: CC(C)CNC(=O)c4ccc(c2ccc(cc2(C(=O)Nc1ccc(cc1)C(=N)N))c3ccncc3)c(c4)C(=O)O
Standard InChI: InChI=1S/C31H29N5O4/c1-18(2)17-35-29(37)22-6-10-25(27(16-22)31(39)40)24-9-5-21(19-11-13-34-14-12-19)15-26(24)30(38)36-23-7-3-20(4-8-23)28(32)33/h3-16,18H,17H2,1-2H3,(H3,32,33)(H,35,37)(H,36,38)(H,39,40)
Stored Murcko scaffold: n1ccc(cc1)-c2ccc(-c3ccccc3)c([CH]Nc4ccccc4)c2

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: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 158.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 535.594 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.329; 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 · 3519