Molecule card · MolClass #18580

61

61: 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: 18580
InChIKey: LFWSICFYUTVJQG-UHFFFAOYSA-N
Canonical SMILES: CCc1cccc(c1)N(CC)C(=O)C3=CCCC3(C(=O)NCc2ccc(cc2)C(=N)N)
Standard InChI: InChI=1S/C25H30N4O2/c1-3-17-7-5-8-20(15-17)29(4-2)25(31)22-10-6-9-21(22)24(30)28-16-18-11-13-19(14-12-18)23(26)27/h5,7-8,10-15,21H,3-4,6,9,16H2,1-2H3,(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.

63#18582
65#18584
66#18585
67#18586
77#18596
2087#20555
3203#21618
3207#21622
3803#22176
3953#22319
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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.532 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.819; 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 · 61