Molecule card · MolClass #20999

2566

2566: 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: 20999
InChIKey: BOBGXJZDNAIEOS-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc2oc(cc2(c1))C(=O)N3CCN(CC3)C(=O)CCCCCC(=O)N4CCN(CC4)C(=O)c5cc6cc(ccc6(o5))C(=N)N
Standard InChI: InChI=1S/C35H40N8O6/c36-32(37)22-6-8-26-24(18-22)20-28(48-26)34(46)42-14-10-40(11-15-42)30(44)4-2-1-3-5-31(45)41-12-16-43(17-13-41)35(47)29-21-25-19-23(33(38)39)7-9-27(25)49-29/h6-9,18-21H,1-5,10-17H2,(H3,36,37)(H3,38,39)
Stored Murcko scaffold: o1c(cc2ccccc12)[CH]N3CCN([CH]CCCCC[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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 207.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 668.743 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.069; 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 · 2566