Molecule card · MolClass #21317

2897

2897: 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: 21317
InChIKey: VDNPLNQWHWITBZ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CCC(=O)N(C1CCN(CC1)C(C)=N)c4ccc5nc(C)n(Cc2ccc3ccc(cc3(c2))C(=N)N)c5(c4)
Standard InChI: InChI=1S/C33H39N7O3/c1-4-43-32(42)12-11-31(41)40(27-13-15-38(16-14-27)21(2)34)28-9-10-29-30(19-28)39(22(3)37-29)20-23-5-6-24-7-8-25(33(35)36)18-26(24)17-23/h5-10,17-19,27,34H,4,11-16,20H2,1-3H3,(H3,35,36)
Stored Murcko scaffold: n1cn(c2cc([N]C3CCNCC3)ccc12)Cc4ccc5ccccc5c4

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.

1604#20078

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 581.709 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.347; 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 · 2897