Molecule card · MolClass #20726

2274

2274: 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: 20726
InChIKey: KSIJTKXNOBKZFG-JOCHJYFZSA-N
Canonical SMILES: COC(=O)C(CNC(=O)c1ccc(cc1)c2ccccc2)Cc3cccc(c3)C(=N)N
Standard InChI: InChI=1S/C25H25N3O3/c1-31-25(30)22(15-17-6-5-9-21(14-17)23(26)27)16-28-24(29)20-12-10-19(11-13-20)18-7-3-2-4-8-18/h2-14,22H,15-16H2,1H3,(H3,26,27)(H,28,29)/t22-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)-c2ccc(cc2)[CH]NCCCc3ccccc3

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.

353#18866
365#18878
372#18885
420#18933
433#18946
446#18959
597#19107
990#19479
2290#20740
3820#22193
4194#22547
4455#22799
4800#23128

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.485 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.576; 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 · 2274