Molecule card · MolClass #23181

4856

4856: 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: 23181
InChIKey: SXGGEUSRRFPPEB-UHFFFAOYSA-N
Canonical SMILES: NC(=N)NOCCCOc1cc(cc(c1)Cl)C(=O)N2CCCCCC2
Standard InChI: InChI=1S/C17H25ClN4O3/c18-14-10-13(16(23)22-6-3-1-2-4-7-22)11-15(12-14)24-8-5-9-25-21-17(19)20/h10-12H,1-9H2,(H4,19,20,21)
Stored Murcko scaffold: c1ccc(cc1)[CH]N2CCCCCC2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.859 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.556; 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 · 4856