Molecule card · MolClass #20261

1787

1787: 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: 20261
InChIKey: DKOQLRVNWZHTGN-UHFFFAOYSA-N
Canonical SMILES: Cc4cc2oc(Cc1cccc(c1)Cl)nc2c(NCCC3CCCCN3)n4
Standard InChI: InChI=1S/C21H25ClN4O/c1-14-11-18-20(21(25-14)24-10-8-17-7-2-3-9-23-17)26-19(27-18)13-15-5-4-6-16(22)12-15/h4-6,11-12,17,23H,2-3,7-10,13H2,1H3,(H,24,25)
Stored Murcko scaffold: n1ccc2oc(nc2c1NCCC3NCCCC3)Cc4ccccc4

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.

1781#20255
3408#21809

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.903 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.904; 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 · 1787