Molecule card · MolClass #22330

3965

3965: 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: 22330
InChIKey: NQYMEHAKUYRQEP-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(cc(c1)OS(=O)(=O)c3cccc2CCCNc23)OCCCON=C(N)N
Standard InChI: InChI=1S/C20H26N4O5S/c1-14-11-16(27-9-4-10-28-24-20(21)22)13-17(12-14)29-30(25,26)18-7-2-5-15-6-3-8-23-19(15)18/h2,5,7,11-13,23H,3-4,6,8-10H2,1H3,(H4,21,22,24)
Stored Murcko scaffold: O(Sc1cccc2c1NCCC2)c3ccccc3

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: 5; 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: 146.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.511 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.144; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3965