Molecule card · MolClass #19464

975

975: 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: 19464
InChIKey: GQMKJIVMMQHGLX-UHFFFAOYSA-N
Canonical SMILES: CC(C)CC2NCCc1ccc(cc12)NC(=O)c3ccc4cc(ccc4(c3))C(=N)N
Standard InChI: InChI=1S/C25H28N4O/c1-15(2)11-23-22-14-21(8-7-16(22)9-10-28-23)29-25(30)20-6-4-17-12-19(24(26)27)5-3-18(17)13-20/h3-8,12-15,23,28H,9-11H2,1-2H3,(H3,26,27)(H,29,30)
Stored Murcko scaffold: c1ccc2cc(ccc2c1)[CH]Nc3ccc4c(c3)CNCC4

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.

3413#21814

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.517 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.188; 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 · 975