Molecule card · MolClass #23072

4741

4741: 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: 23072
InChIKey: JVXBUVJQTIKERQ-UHFFFAOYSA-N
Canonical SMILES: COc2ccc(c1ccc(cc1(C(=O)O))C(=O)NCC(C)C)c(c2)C(=O)Nc3ccc(cc3)C(=N)N
Standard InChI: InChI=1S/C27H28N4O5/c1-15(2)14-30-25(32)17-6-10-21(23(12-17)27(34)35)20-11-9-19(36-3)13-22(20)26(33)31-18-7-4-16(5-8-18)24(28)29/h4-13,15H,14H2,1-3H3,(H3,28,29)(H,30,32)(H,31,33)(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
3541#21940
3546#21945
4104#22463
4360#22709
4740#23071

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 154.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 488.536 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.556; 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 · 4741