Molecule card · MolClass #18782

267

267: 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: 18782
InChIKey: VUINSGHDSKJJIY-RNPORBBMSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CC(=O)N2CCN(CC2)C(=O)OC3CCCC(CCC3)OC(=O)N4CCN(CC4)C(=O)NCCC5CCNCC5
Standard InChI: InChI=1S/C35H54N8O6/c36-32(37)28-9-7-27(8-10-28)25-31(44)40-17-21-42(22-18-40)34(46)48-29-3-1-5-30(6-2-4-29)49-35(47)43-23-19-41(20-24-43)33(45)39-16-13-26-11-14-38-15-12-26/h7-10,26,29-30,38H,1-6,11-25H2,(H3,36,37)(H,39,45)/t29-,30+
Stored Murcko scaffold: O([CH]N1CCN([CH]NCCC2CCNCC2)CC1)C3CCCC(O[CH]N4CCN([CH]Cc5ccccc5)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 173.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 682.855 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.201; 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 · 267