Molecule card · MolClass #23171

4845

4845: 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: 23171
InChIKey: PSVMRRUTEIHNTO-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc2oc(cc2(c1))C(=O)N3CCN(CC3)C(=O)CCCC(=O)N4CCN(CC4)C(=O)c5cc6cc(ccc6(o5))C(=N)N
Standard InChI: InChI=1S/C33H36N8O6/c34-30(35)20-4-6-24-22(16-20)18-26(46-24)32(44)40-12-8-38(9-13-40)28(42)2-1-3-29(43)39-10-14-41(15-11-39)33(45)27-19-23-17-21(31(36)37)5-7-25(23)47-27/h4-7,16-19H,1-3,8-15H2,(H3,34,35)(H3,36,37)
Stored Murcko scaffold: o1c(cc2ccccc12)[CH]N3CCN([CH]CCC[CH]N4CCN([CH]c5oc6ccccc6c5)CC4)CC3

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.

No other molecules currently have this stored scaffold.

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 207.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 640.69 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.142; 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 · 4845