Molecule card · MolClass #18589

70

70: 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: 18589
InChIKey: BCFJZTZZPBLZFJ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)C3CCC=C3(C(=O)NCc2ccccc2)
Standard InChI: InChI=1S/C22H24N4O2/c23-20(24)17-11-9-16(10-12-17)14-26-22(28)19-8-4-7-18(19)21(27)25-13-15-5-2-1-3-6-15/h1-3,5-7,9-12,19H,4,8,13-14H2,(H3,23,24)(H,25,27)(H,26,28)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2=CCCC2[CH]NCc3ccccc3

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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.497; 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 · 70