Molecule card · MolClass #20103

1629

1629: 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: 20103
InChIKey: ZVZMASPVTUJLPJ-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)N(CC(C)C(=O)O)c4ccc5nc(C)n(Cc2ccc3ccc(cc3(c2))C(=N)N)c5(c4)
Standard InChI: InChI=1S/C31H37N7O2/c1-19(31(39)40)17-38(26-10-12-36(13-11-26)20(2)32)27-8-9-28-29(16-27)37(21(3)35-28)18-22-4-5-23-6-7-24(30(33)34)15-25(23)14-22/h4-9,14-16,19,26,32H,10-13,17-18H2,1-3H3,(H3,33,34)(H,39,40)
Stored Murcko scaffold: n1cn(c2cc(ccc12)NC3CCNCC3)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.

1606#20080
1673#20147
2953#21372
2954#21373
2992#21411

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 539.672 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.879; 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 · 1629