Molecule card · MolClass #21874

3475

3475: 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: 21874
InChIKey: MTWDBXUMGXBRNN-UHFFFAOYSA-N
Canonical SMILES: NC(=N)N1CCCC(C1)C(=O)Nc2cccc(c2)OCc3ccc(F)cc3
Standard InChI: InChI=1S/C20H23FN4O2/c21-16-8-6-14(7-9-16)13-27-18-5-1-4-17(11-18)24-19(26)15-3-2-10-25(12-15)20(22)23/h1,4-9,11,15H,2-3,10,12-13H2,(H3,22,23)(H,24,26)
Stored Murcko scaffold: O(c1cccc(c1)N[CH]C2CNCCC2)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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.558; 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 · 3475