Molecule card · MolClass #19571

1082

1082: 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: 19571
InChIKey: UFUJMMSTFKNGQZ-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(cc(c1)C(=O)N(CC2CCCCC2)Cc3ccoc3)OCCCON=C(N)N
Standard InChI: InChI=1S/C24H34N4O4/c1-18-12-21(14-22(13-18)31-9-5-10-32-27-24(25)26)23(29)28(16-20-8-11-30-17-20)15-19-6-3-2-4-7-19/h8,11-14,17,19H,2-7,9-10,15-16H2,1H3,(H4,25,26,27)
Stored Murcko scaffold: o1ccc(c1)CN([CH]c2ccccc2)CC3CCCCC3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 442.552 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.652; 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 · 1082