Molecule card · MolClass #21633

3219

3219: 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: 21633
InChIKey: HQIAPQIELKADEN-ZTKZIYFRSA-N
Canonical SMILES: CC(C)N=C3C=C(O)C(c1ccccc1)=C(CC(=O)NCc2ccc(cc2)C(=N)N)C3(=O)
Standard InChI: InChI=1S/C25H26N4O3/c1-15(2)29-20-13-21(30)23(17-6-4-3-5-7-17)19(24(20)32)12-22(31)28-14-16-8-10-18(11-9-16)25(26)27/h3-11,13,15,30H,12,14H2,1-2H3,(H3,26,27)(H,28,31)/b29-20+
Stored Murcko scaffold: c1ccc(cc1)-c2ccccc2C[CH]NCc3ccccc3

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.

2678#21108
4235#22587
4859#23184

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.5 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.198; 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 · 3219