Molecule card · MolClass #19940

1452

1452: 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: 19940
InChIKey: YJHQJYCQSFPDGI-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CC(CCc1ccc(cc1)C(=O)OC)c2cccc(c2)C(=N)N
Standard InChI: InChI=1S/C21H24N2O4/c1-26-19(24)13-17(16-4-3-5-18(12-16)20(22)23)11-8-14-6-9-15(10-7-14)21(25)27-2/h3-7,9-10,12,17H,8,11,13H2,1-2H3,(H3,22,23)
Stored Murcko scaffold: c1ccc(cc1)CCCc2ccccc2

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.

9003-53-6#6360
1439#19927
1446#19934
1447#19935
1448#19936
1450#19938
1451#19939
1461#19949
1467#19955
2775#21203
2816#21244
3365#21770
3409#21810
3421#21822
4539#22881
4882#23206
5010#23327

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.003; 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 · 1452