Molecule card · MolClass #21244

2816

2816: 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: 21244
InChIKey: CZMBCKCIGRXHMR-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CCC(CC(=O)O)c2cccc(c2)C(=N)N
Standard InChI: InChI=1S/C19H22N4O2/c20-18(21)13-7-4-12(5-8-13)6-9-15(11-17(24)25)14-2-1-3-16(10-14)19(22)23/h1-5,7-8,10,15H,6,9,11H2,(H3,20,21)(H3,22,23)(H,24,25)
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
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: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.404 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.356; 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 · 2816