Molecule card · MolClass #22319

3953

3953: 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: 22319
InChIKey: XNMYWAOSBOAAQB-UHFFFAOYSA-N
Canonical SMILES: CCN(C(=O)C2=CCCC2(C(=O)NCc1ccc(cc1)C(=N)N))c3cc(ccc3(OC))OC
Standard InChI: InChI=1S/C25H30N4O4/c1-4-29(21-14-18(32-2)12-13-22(21)33-3)25(31)20-7-5-6-19(20)24(30)28-15-16-8-10-17(11-9-16)23(26)27/h7-14,19H,4-6,15H2,1-3H3,(H3,26,27)(H,28,30)
Stored Murcko scaffold: [N]([CH]C1=CCCC1[CH]NCc2ccccc2)c3ccccc3

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.

61#18580
63#18582
65#18584
66#18585
67#18586
77#18596
2087#20555
3203#21618
3207#21622
3803#22176
4440#22785
4777#23105
4949#23269

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 450.531 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.748; 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 · 3953