Molecule card · MolClass #23105

4777

4777: 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: 23105
InChIKey: BIFBYADJZPNSBE-UHFFFAOYSA-N
Canonical SMILES: CCN(c1cccc(c1)OC)C(=O)C3=CCCC3(C(=O)NCc2ccc(cc2)C(=N)N)
Standard InChI: InChI=1S/C24H28N4O3/c1-3-28(18-6-4-7-19(14-18)31-2)24(30)21-9-5-8-20(21)23(29)27-15-16-10-12-17(13-11-16)22(25)26/h4,6-7,9-14,20H,3,5,8,15H2,1-2H3,(H3,25,26)(H,27,29)
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
3953#22319
4440#22785
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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.505 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.833; 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 · 4777