Molecule card · MolClass #21940

3541

3541: 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: 21940
InChIKey: JGVKSXDKYFNHKI-UHFFFAOYSA-N
Canonical SMILES: CC(C)CNC(=O)c3ccc(c2ccc(O)cc2(C(=O)Nc1ccc(cc1)C(=N)N))c(c3)C(=O)O
Standard InChI: InChI=1S/C26H26N4O5/c1-14(2)13-29-24(32)16-5-9-20(22(11-16)26(34)35)19-10-8-18(31)12-21(19)25(33)30-17-6-3-15(4-7-17)23(27)28/h3-12,14,31H,13H2,1-2H3,(H3,27,28)(H,29,32)(H,30,33)(H,34,35)
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
3539#21938
3540#21939
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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.509 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.235; 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 · 3541