Molecule card · MolClass #18582

63

63: 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: 18582
InChIKey: LQGQHOBDTOSDPM-UHFFFAOYSA-N
Canonical SMILES: Cc1ccccc1N(CC(=O)O)C(=O)C3=CCCC3(C(=O)NCc2ccc(cc2)C(=N)N)
Standard InChI: InChI=1S/C24H26N4O4/c1-15-5-2-3-8-20(15)28(14-21(29)30)24(32)19-7-4-6-18(19)23(31)27-13-16-9-11-17(12-10-16)22(25)26/h2-3,5,7-12,18H,4,6,13-14H2,1H3,(H3,25,26)(H,27,31)(H,29,30)
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
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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.063; 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 · 63