Molecule card · MolClass #18967

454

454: 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: 18967
InChIKey: YIJRRZFKFRHLOW-RTBURBONSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)C3CCCC3(C(=O)NCc2ccccc2)
Standard InChI: InChI=1S/C22H26N4O2/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/h1-3,5-6,9-12,18-19H,4,7-8,13-14H2,(H3,23,24)(H,25,27)(H,26,28)/t18-,19-/m1/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2CCCC2[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.

439#18952
440#18953
3369#21774

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: 378.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.715; 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 · 454