Molecule card · MolClass #19590

1101

1101: 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: 19590
InChIKey: KENDJHYSMXFIPZ-UHFFFAOYSA-N
Canonical SMILES: CC(NC(=O)CNC(=O)Nc1ccc(cc1)C(=N)N)c2ccc(cc2)OCc3cccc(c3)Cl
Standard InChI: InChI=1S/C25H26ClN5O3/c1-16(18-7-11-22(12-8-18)34-15-17-3-2-4-20(26)13-17)30-23(32)14-29-25(33)31-21-9-5-19(6-10-21)24(27)28/h2-13,16H,14-15H2,1H3,(H3,27,28)(H,30,32)(H2,29,31,33)
Stored Murcko scaffold: O(c1ccc(cc1)CN[CH]CN[CH]Nc2ccccc2)Cc3ccccc3

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.

3385#21788
4232#22584

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.96 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.181; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1101