Molecule card · MolClass #22706

4357

4357: 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: 22706
InChIKey: XIGZPTTUWNOELV-UHFFFAOYSA-N
Canonical SMILES: CC(=N)N1CCC(CC1)Oc4ccc5nc(CCC(=O)O)n(Cc2ccc3ccc(cc3(c2))C(=N)N)c5(c4)
Standard InChI: InChI=1S/C29H32N6O3/c1-18(30)34-12-10-23(11-13-34)38-24-6-7-25-26(16-24)35(27(33-25)8-9-28(36)37)17-19-2-3-20-4-5-21(29(31)32)15-22(20)14-19/h2-7,14-16,23,30H,8-13,17H2,1H3,(H3,31,32)(H,36,37)
Stored Murcko scaffold: n1cn(c2cc(OC3CCNCC3)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.

1602#20076
1642#20116
1646#20120
1676#20150
1677#20151
2960#21379
2971#21390
3009#21428
5038#23354

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 141.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 512.604 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.122; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 4357