Molecule card · MolClass #21737

3331

3331: 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: 21737
InChIKey: HZXXCUHFMZWQSC-VWLOTQADSA-N
Canonical SMILES: CNc1ccc(c(c1)C(=O)Nc2ccc(CN)cc2)c3ccc(cc3(C(=O)O))C(=O)NC(CC(C)C)C(N)=O
Standard InChI: InChI=1S/C29H33N5O5/c1-16(2)12-25(26(31)35)34-27(36)18-6-10-22(24(13-18)29(38)39)21-11-9-20(32-3)14-23(21)28(37)33-19-7-4-17(15-30)5-8-19/h4-11,13-14,16,25,32H,12,15,30H2,1-3H3,(H2,31,35)(H,33,37)(H,34,36)(H,38,39)/t25-/m0/s1
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
3466#21865
3467#21866
3470#21869
3471#21870
3472#21871
3491#21890
3497#21896
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: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 176.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 531.604 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.336; 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 · 3331