Molecule card · MolClass #21770

3365

3365: 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: 21770
InChIKey: TYUUTJJTPOUFJK-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CC(CCc1ccccc1)c2cccc(c2)C(=N)N
Standard InChI: InChI=1S/C20H24N2O2/c1-2-24-19(23)14-17(12-11-15-7-4-3-5-8-15)16-9-6-10-18(13-16)20(21)22/h3-10,13,17H,2,11-12,14H2,1H3,(H3,21,22)
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
1452#19940
1461#19949
1467#19955
2775#21203
2816#21244
3409#21810
3421#21822
4539#22881
4882#23206
5010#23327

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 324.418 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.49; 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 · 3365