Molecule card · MolClass #19927

1439

1439: 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: 19927
InChIKey: DCPMEELYWLPZBO-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CNC(=O)CC(CCc1ccc(cc1)C(=N)N)c2cccc(c2)C(=N)N
Standard InChI: InChI=1S/C22H27N5O3/c1-30-20(29)13-27-19(28)12-17(16-3-2-4-18(11-16)22(25)26)10-7-14-5-8-15(9-6-14)21(23)24/h2-6,8-9,11,17H,7,10,12-13H2,1H3,(H3,23,24)(H3,25,26)(H,27,28)
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
1446#19934
1447#19935
1448#19936
1450#19938
1451#19939
1452#19940
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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 155.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.482 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.849; 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 · 1439