Molecule card · MolClass #22707

4358

4358: 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: 22707
InChIKey: MFXLFNUKBQSCAW-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc2ccc(cc2(C(=O)Nc1ccc(cn1)Cl))Cl)c3ccc(cc3)CN4CCOCC4
Standard InChI: InChI=1S/C24H22Cl2N4O3/c25-18-5-7-21(20(13-18)24(32)29-22-8-6-19(26)14-27-22)28-23(31)17-3-1-16(2-4-17)15-30-9-11-33-12-10-30/h1-8,13-14H,9-12,15H2,(H,28,31)(H,27,29,32)
Stored Murcko scaffold: n1ccccc1N[CH]c2ccccc2N[CH]c3ccc(cc3)CN4CCOCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 485.363 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.464; 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 · 4358