Molecule card · MolClass #18887

374

374: 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: 18887
InChIKey: ZBWBZZPSARHBTA-UHFFFAOYSA-N
Canonical SMILES: CC2=CN=C(N)C(=O)N2(CC(=O)NCc1ccc(N)nc1(C))
Standard InChI: InChI=1S/C14H18N6O2/c1-8-5-18-13(16)14(22)20(8)7-12(21)17-6-10-3-4-11(15)19-9(10)2/h3-5H,6-7H2,1-2H3,(H2,15,19)(H2,16,18)(H,17,21)
Stored Murcko scaffold: N=1C=CN([CH]C1)C[CH]NCc2cnccc2

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 302.332 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.799; 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 · 374