Molecule card · MolClass #23269

4949

4949: 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: 23269
InChIKey: KKIJXZYEIUZUKF-LJQANCHMSA-N
Canonical SMILES: CCN(c1ccccc1)C(=O)C3=CCCC3(C(=O)NCc2ccc(cc2)C(=N)N)
Standard InChI: InChI=1S/C23H26N4O2/c1-2-27(18-7-4-3-5-8-18)23(29)20-10-6-9-19(20)22(28)26-15-16-11-13-17(14-12-16)21(24)25/h3-5,7-8,10-14,19H,2,6,9,15H2,1H3,(H3,24,25)(H,26,28)/t19-/m1/s1
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
4777#23105

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.479 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.918; 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 · 4949