Molecule card · MolClass #19178

668

668: 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: 19178
InChIKey: IWHCIZMMRHJHFX-RNPORBBMSA-N
Canonical SMILES: NC(=N)Nc1ccc(cc1)CNC(=O)N2CCN(CC2)C(=O)OC3CCCC(CCC3)OC(=O)N4CCN(CC4)C(=O)NCc5ccccc5
Standard InChI: InChI=1S/C35H49N9O6/c36-31(37)40-28-14-12-27(13-15-28)25-39-33(46)42-18-22-44(23-19-42)35(48)50-30-10-4-8-29(9-5-11-30)49-34(47)43-20-16-41(17-21-43)32(45)38-24-26-6-2-1-3-7-26/h1-3,6-7,12-15,29-30H,4-5,8-11,16-25H2,(H,38,45)(H,39,46)(H4,36,37,40)/t29-,30+
Stored Murcko scaffold: O([CH]N1CCN([CH]NCc2ccccc2)CC1)C3CCCC(O[CH]N4CCN([CH]NCc5ccccc5)CC4)CCC3

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.

3303#21713
4161#22516

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 185.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 691.822 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.773; 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 · 668