Molecule card · MolClass #19584

1095

1095: 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: 19584
InChIKey: XSYAYGAFEMZIBD-UHFFFAOYSA-N
Canonical SMILES: NC(=N)NOCCCOc1cc(cc(c1)Cl)C(=O)N(CCN2CCOCC2)CC3CC3
Standard InChI: InChI=1S/C21H32ClN5O4/c22-18-12-17(13-19(14-18)30-8-1-9-31-25-21(23)24)20(28)27(15-16-2-3-16)5-4-26-6-10-29-11-7-26/h12-14,16H,1-11,15H2,(H4,23,24,25)
Stored Murcko scaffold: O1CCN(CC1)CCN([CH]c2ccccc2)CC3CC3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.964 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.525; 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 · 1095