Molecule card · MolClass #21938

3539

3539: 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: 21938
InChIKey: BUIUMQPEDCQMFD-UHFFFAOYSA-N
Canonical SMILES: CC(C)CNC(=O)c3ccc(c2ccc(cc2(C(=O)Nc1ccc(cc1)C(=N)N))C(=C)CCO)c(c3)C(=O)O
Standard InChI: InChI=1S/C30H32N4O5/c1-17(2)16-33-28(36)21-7-11-24(26(15-21)30(38)39)23-10-6-20(18(3)12-13-35)14-25(23)29(37)34-22-8-4-19(5-9-22)27(31)32/h4-11,14-15,17,35H,3,12-13,16H2,1-2H3,(H3,31,32)(H,33,36)(H,34,37)(H,38,39)
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
3497#21896
3505#21904
3534#21933
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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 528.6 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.669; 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 · 3539