Molecule card · MolClass #22234

3863

3863: 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: 22234
InChIKey: CIOJDYINTCGHMC-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)N4CCCCN(C2CCN(CC2)C(=O)Cc3ccccc3)C4(=O)
Standard InChI: InChI=1S/C25H31N5O2/c26-24(27)20-9-6-10-22(18-20)30-14-5-4-13-29(25(30)32)21-11-15-28(16-12-21)23(31)17-19-7-2-1-3-8-19/h1-3,6-10,18,21H,4-5,11-17H2,(H3,26,27)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]N(CCCC2)C3CCN([CH]Cc4ccccc4)CC3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.547 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.03; 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 · 3863