Molecule card · MolClass #20246

1772

1772: 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: 20246
InChIKey: GHXTWARRZXHEMQ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc2ccc(cc2(c1))CN(CCCN3CCOCC3)C(=O)c5cccc4ccccc45
Standard InChI: InChI=1S/C30H32N4O2/c31-29(32)25-12-11-23-10-9-22(19-26(23)20-25)21-34(14-4-13-33-15-17-36-18-16-33)30(35)28-8-3-6-24-5-1-2-7-27(24)28/h1-3,5-12,19-20H,4,13-18,21H2,(H3,31,32)
Stored Murcko scaffold: O1CCN(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: 6; 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: 82.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.602 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.232; 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 · 1772