Molecule card · MolClass #22036

3644

3644: 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: 22036
InChIKey: IVFAJJALDLLBIV-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)N4CCCCN(C2CCN(CC2)Cc3ccccc3)C4(=O)
Standard InChI: InChI=1S/C24H31N5O/c25-23(26)20-9-6-10-22(17-20)29-14-5-4-13-28(24(29)30)21-11-15-27(16-12-21)18-19-7-2-1-3-8-19/h1-3,6-10,17,21H,4-5,11-16,18H2,(H3,25,26)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]N(CCCC2)C3CCN(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.

778#19287

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 405.537 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.422; 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 · 3644