Molecule card · MolClass #20279

1805

1805: 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: 20279
InChIKey: SHXIPZGOXDSVEK-WGSAOQKQSA-N
Canonical SMILES: CC3=CN=C(NCCc1ccccc1)C(=O)N3(CC(=O)NCC2CCC(N)CC2)
Standard InChI: InChI=1S/C22H31N5O2/c1-16-13-26-21(24-12-11-17-5-3-2-4-6-17)22(29)27(16)15-20(28)25-14-18-7-9-19(23)10-8-18/h2-6,13,18-19H,7-12,14-15,23H2,1H3,(H,24,26)(H,25,28)/t18-,19-
Stored Murcko scaffold: N=1C=CN([CH]C1NCCc2ccccc2)C[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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.515 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.563; 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 · 1805