Molecule card · MolClass #19161

651

651: 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: 19161
InChIKey: SNRIVEIAFDKVBJ-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)OCC(=O)Nc2ccc(cc2)C(=O)N3CCCCC3
Standard InChI: InChI=1S/C21H24N4O3/c22-20(23)16-5-4-6-18(13-16)28-14-19(26)24-17-9-7-15(8-10-17)21(27)25-11-2-1-3-12-25/h4-10,13H,1-3,11-12,14H2,(H3,22,23)(H,24,26)
Stored Murcko scaffold: O(c1ccccc1)C[CH]Nc2ccc(cc2)[CH]N3CCCCC3

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.441 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.696; 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 · 651