Molecule card · MolClass #19675

1186

1186: 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: 19675
InChIKey: IMYQMGQWJNWTLF-UHFFFAOYSA-N
Canonical SMILES: CC(C)N(CCCCCN2C(=O)C(Oc1ccccc12)c3cccc(c3)C(=N)N)C(C)C
Standard InChI: InChI=1S/C26H36N4O2/c1-18(2)29(19(3)4)15-8-5-9-16-30-22-13-6-7-14-23(22)32-24(26(30)31)20-11-10-12-21(17-20)25(27)28/h6-7,10-14,17-19,24H,5,8-9,15-16H2,1-4H3,(H3,27,28)
Stored Murcko scaffold: [N]1[CH]C(Oc2ccccc12)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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.591 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.673; 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 · 1186