Molecule card · MolClass #21408

2989

2989: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 21408
InChIKey: PQIVEWGGUUHLAU-UHFFFAOYSA-N
Canonical SMILES: CNc2ccc(c1ccc(cc1(C(=O)O))C(=O)NCC(C)C)c(c2)C(=O)Nc3cccc(c3)C(N)=O
Standard InChI: InChI=1S/C27H28N4O5/c1-15(2)14-30-25(33)17-7-9-21(23(12-17)27(35)36)20-10-8-18(29-3)13-22(20)26(34)31-19-6-4-5-16(11-19)24(28)32/h4-13,15,29H,14H2,1-3H3,(H2,28,32)(H,30,33)(H,31,34)(H,35,36)
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
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
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: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 488.536 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.564; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2989