Molecule card · MolClass #18826

312

312: 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: 18826
InChIKey: HMISKNUPRCAHAW-RNPORBBMSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)N2CCN(CC2)C(=O)OC3CCCC(CCC3)OC(=O)N4CCN(CC4)C(=O)NCCC5CCNCC5
Standard InChI: InChI=1S/C35H55N9O6/c36-31(37)28-9-7-27(8-10-28)25-40-33(46)42-19-23-44(24-20-42)35(48)50-30-5-1-3-29(4-2-6-30)49-34(47)43-21-17-41(18-22-43)32(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)(H,40,46)/t29-,30+
Stored Murcko scaffold: O([CH]N1CCN([CH]NCc2ccccc2)CC1)C3CCCC(O[CH]N4CCN([CH]NCCC5CCNCC5)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: 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: 697.869 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.022; 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 · 312