Molecule card · MolClass #21673

3260

3260: 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: 21673
InChIKey: FLBLJJYXOCGREY-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)C3CCCC=C3(C(=O)N2CCCCC2)
Standard InChI: InChI=1S/C21H28N4O2/c22-19(23)16-10-8-15(9-11-16)14-24-20(26)17-6-2-3-7-18(17)21(27)25-12-4-1-5-13-25/h7-11,17H,1-6,12-14H2,(H3,22,23)(H,24,26)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2C([CH]N3CCCCC3)=CCCC2

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.28 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.362; 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 · 3260