Molecule card · MolClass #21541

3123

3123: 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: 21541
InChIKey: NXBMHZOVQPKBKA-UHFFFAOYSA-N
Canonical SMILES: NC(=N)Nc1ccc(cc1)CNC(=O)OCc2ccccc2
Standard InChI: InChI=1S/C16H18N4O2/c17-15(18)20-14-8-6-12(7-9-14)10-19-16(21)22-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,19,21)(H4,17,18,20)
Stored Murcko scaffold: O([CH]NCc1ccccc1)Cc2ccccc2

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.

5771793#10638

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 298.34 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.662; 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 · 3123