Molecule card · MolClass #19148

638

638: 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: 19148
InChIKey: HGVIVDKXCLULHE-MEKGRNQZSA-N
Canonical SMILES: O=C(CCCCCn1ccnc1)N2CCN(CC2)C(=O)OC3CCCC(CCC3)OC(=O)N4CCN(CC4)C(=O)CCCCCn5ccnc5
Standard InChI: InChI=1S/C36H56N8O6/c45-33(13-3-1-5-17-39-19-15-37-29-39)41-21-25-43(26-22-41)35(47)49-31-9-7-11-32(12-8-10-31)50-36(48)44-27-23-42(24-28-44)34(46)14-4-2-6-18-40-20-16-38-30-40/h15-16,19-20,29-32H,1-14,17-18,21-28H2/t31-,32+
Stored Murcko scaffold: n1ccn(c1)CCCCC[CH]N2CCN([CH]OC3CCCC(O[CH]N4CCN([CH]CCCCCn5cncc5)CC4)CCC3)CC2

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 696.881 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.632; 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 · 638