Molecule card · MolClass #21625

3210

3210: 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: 21625
InChIKey: QTACJWRHXKUMLS-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(cc(c1)C(=O)N(CC2CC2)Cc3ccoc3)OCC4(CC4)CON=C(N)N
Standard InChI: InChI=1S/C23H30N4O4/c1-16-8-19(21(28)27(11-17-2-3-17)12-18-4-7-29-13-18)10-20(9-16)30-14-23(5-6-23)15-31-26-22(24)25/h4,7-10,13,17H,2-3,5-6,11-12,14-15H2,1H3,(H4,24,25,26)
Stored Murcko scaffold: o1ccc(c1)CN([CH]c2cccc(OCC3CC3)c2)CC4CC4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.51 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.297; 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 · 3210