Molecule card · MolClass #22587

4235

4235: 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: 22587
InChIKey: CTWGJCJJBKHITF-UHFFFAOYSA-N
Canonical SMILES: CC(C)Nc3ccc(c1ccccc1)c(CC(=O)NCc2ccc(cc2)C(=N)N)c3(O)
Standard InChI: InChI=1S/C25H28N4O2/c1-16(2)29-22-13-12-20(18-6-4-3-5-7-18)21(24(22)31)14-23(30)28-15-17-8-10-19(11-9-17)25(26)27/h3-13,16,29,31H,14-15H2,1-2H3,(H3,26,27)(H,28,30)
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
3219#21633
4859#23184

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.516 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.051; 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 · 4235