Molecule card · MolClass #23251

4929

4929: 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: 23251
InChIKey: RIZASLRZPYVOOR-UHFFFAOYSA-N
Canonical SMILES: NC(=N)NOCCNC(=O)Cc1c(F)c(ccc1Cl)NCC(F)(F)c2ccc(cn2)Cl
Standard InChI: InChI=1S/C18H19Cl2F3N6O2/c19-10-1-4-14(27-8-10)18(22,23)9-28-13-3-2-12(20)11(16(13)21)7-15(30)26-5-6-31-29-17(24)25/h1-4,8,28H,5-7,9H2,(H,26,30)(H4,24,25,29)
Stored Murcko scaffold: n1ccccc1CCNc2ccccc2

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.

1989#20460
2017#20488
2018#20489
2029#20500
2030#20501
2037#20508
2038#20509
3144#21562
3947#22313
47194376#34489
24831674#34585

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.284 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.19; 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 · 4929