Molecule card · MolClass #20834

2386

2386: 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: 20834
InChIKey: KIQFLPNZOYWFDB-UHFFFAOYSA-N
Canonical SMILES: C=CCC2(CC=C)(C(=O)N3CC(C)=CC(C(=O)NC(CCCCN)C(=O)C(=O)NCCc1ccc(cc1)C(N)=O)N3(C2(=O)))
Standard InChI: InChI=1S/C31H40N6O6/c1-4-14-31(15-5-2)29(42)36-19-20(3)18-24(37(36)30(31)43)27(40)35-23(8-6-7-16-32)25(38)28(41)34-17-13-21-9-11-22(12-10-21)26(33)39/h4-5,9-12,18,23-24H,1-2,6-8,13-17,19,32H2,3H3,(H2,33,39)(H,34,41)(H,35,40)
Stored Murcko scaffold: c1ccc(cc1)CCN[CH][CH]CN[CH]C2C=CCN3[CH]C[CH]N32

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.

2366#20814
2392#20840

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 18; CDK 2.12 · 2026-08-19
Topological polar surface area: 185 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 592.687 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.385; 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 · 2386