Molecule card · MolClass #20064

1590

1590: 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: 20064
InChIKey: CELLYTXIAPGBBG-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c4ccc3c(ccn3(CC(=O)N1CCC(CC1)Cc2cccc(F)c2))c4
Standard InChI: InChI=1S/C23H25FN4O/c24-20-3-1-2-17(13-20)12-16-6-9-27(10-7-16)22(29)15-28-11-8-18-14-19(23(25)26)4-5-21(18)28/h1-5,8,11,13-14,16H,6-7,9-10,12,15H2,(H3,25,26)
Stored Murcko scaffold: c1ccc(cc1)CC2CCN([CH]Cn3ccc4ccccc43)CC2

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.

1607#20081
1628#20102
1670#20144
2946#21365
2969#21388
3275#21688
4265#22617

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: 75.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.381; 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 · 1590