Molecule card · MolClass #23371

5055

5055: 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: 23371
InChIKey: VNTJEIFFQJSQLH-WSXZXBBNSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)C4C5C(=O)N(Cc2ccccc2(F))C(=O)C5(C3CCCN34)
Standard InChI: InChI=1S/C23H23FN4O2/c24-16-5-2-1-4-15(16)12-28-22(29)18-17-6-3-11-27(17)20(19(18)23(28)30)13-7-9-14(10-8-13)21(25)26/h1-2,4-5,7-10,17-20H,3,6,11-12H2,(H3,25,26)/t17?,18?,19?,20-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN2[CH]C3C([CH]2)C4N(CCC4)C3c5ccccc5

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.

3464#21863
3465#21864
3468#21867

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.454 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.392; 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 · 5055