Molecule card · MolClass #18599

80

80: 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: 18599
InChIKey: DCIWOFBOSNBAAE-UHFFFAOYSA-N
Canonical SMILES: CC4=CN=C(NCCc1ccc2OCCc2(c1))C(=O)N4(CC(=O)NCc3cnc(N)nc3(C))
Standard InChI: InChI=1S/C23H27N7O3/c1-14-10-27-21(25-7-5-16-3-4-19-17(9-16)6-8-33-19)22(32)30(14)13-20(31)26-11-18-12-28-23(24)29-15(18)2/h3-4,9-10,12H,5-8,11,13H2,1-2H3,(H,25,27)(H,26,31)(H2,24,28,29)
Stored Murcko scaffold: n1cncc(c1)CN[CH]CN2C=CN=C([CH]2)NCCc3ccc4OCCc4c3

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 449.506 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.252; 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 · 80