Molecule card · MolClass #21141

2713

2713: 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: 21141
InChIKey: DCXMKABPVIXTSP-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CN4C(=O)C(NCc2cccc(c2)C(F)(F)F)=NC(=C4(c3ccccc3))Cl
Standard InChI: InChI=1S/C28H24ClF3N6O2/c29-24-23(19-6-2-1-3-7-19)38(16-22(39)35-14-17-9-11-20(12-10-17)25(33)34)27(40)26(37-24)36-15-18-5-4-8-21(13-18)28(30,31)32/h1-13H,14-16H2,(H3,33,34)(H,35,39)(H,36,37)
Stored Murcko scaffold: N=1C=C(c2ccccc2)N([CH]C1NCc3ccccc3)C[CH]NCc4ccccc4

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.

1203#19692
1213#19702
1241#19730
3892#22260

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 568.978 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.598; 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 · 2713