Molecule card · MolClass #21896

3497

3497: 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: 21896
InChIKey: PVBZWKGRSQGPPR-UHFFFAOYSA-N
Canonical SMILES: CC(C)CNC(=O)c1ccc(c(c1)C(=O)O)c3ccc(cc3(C(=O)Nc2ccc(cc2)C(=N)N))C(O)CO
Standard InChI: InChI=1S/C28H30N4O6/c1-15(2)13-31-26(35)18-6-10-21(23(12-18)28(37)38)20-9-5-17(24(34)14-33)11-22(20)27(36)32-19-7-3-16(4-8-19)25(29)30/h3-12,15,24,33-34H,13-14H2,1-2H3,(H3,29,30)(H,31,35)(H,32,36)(H,37,38)
Stored Murcko scaffold: c1ccc(cc1)N[CH]c2ccccc2-c3ccccc3

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.

1907#20378
2989#21408
3018#21437
3331#21737
3466#21865
3467#21866
3470#21869
3471#21870
3472#21871
3491#21890
3505#21904
3534#21933
3539#21938
3540#21939
3541#21940
3546#21945
4104#22463
4360#22709
4740#23071
4741#23072

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 185.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 518.562 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.224; 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 · 3497