Molecule card · MolClass #21640

3226

3226: 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: 21640
InChIKey: GKFHRQMCFNIZHA-UHFFFAOYSA-N
Canonical SMILES: CC(C)Oc1cc(cc(c1)OC2CCCC2)NC(=O)c3ccc4cc(ccc4(c3))C(=N)N
Standard InChI: InChI=1S/C26H29N3O3/c1-16(2)31-23-13-21(14-24(15-23)32-22-5-3-4-6-22)29-26(30)20-10-8-17-11-19(25(27)28)9-7-18(17)12-20/h7-16,22H,3-6H2,1-2H3,(H3,27,28)(H,29,30)
Stored Murcko scaffold: O(c1cccc(c1)N[CH]c2ccc3ccccc3c2)C4CCCC4

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.

995#19484

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 431.528 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.841; 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 · 3226