Molecule card · MolClass #20227

1753

1753: 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: 20227
InChIKey: XGKMQXPFXMMKBL-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc2ccc(cc2(c1))CN(CCCc3ccccc3)C(=O)c5cccc4ccccc45
Standard InChI: InChI=1S/C32H29N3O/c33-31(34)27-18-17-25-16-15-24(20-28(25)21-27)22-35(19-7-10-23-8-2-1-3-9-23)32(36)30-14-6-12-26-11-4-5-13-29(26)30/h1-6,8-9,11-18,20-21H,7,10,19,22H2,(H3,33,34)
Stored Murcko scaffold: c1ccc(cc1)CCCN([CH]c2cccc3ccccc32)Cc4ccc5ccccc5c4

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 471.593 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.647; 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 · 1753