Molecule card · MolClass #23423

ZINC27539285

ZINC27539285: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: ZINC27539285Metabolite Likeness · compound_name
MolClass ID: 23423
InChIKey: ZEVYOPYDTXCWDR-UHFFFAOYSA-O
Canonical SMILES: C=CCN4C(=NN(C[N+](Cc1ccc(cc1)C(=O)NC2CC2)C3CC3)C4=S)c5ccc(F)cc5
Standard InChI: InChI=1S/C26H28FN5OS/c1-2-15-31-24(19-7-9-21(27)10-8-19)29-32(26(31)34)17-30(23-13-14-23)16-18-3-5-20(6-4-18)25(33)28-22-11-12-22/h2-10,22-23H,1,11-17H2,(H,28,33)/p+1
Stored Murcko scaffold: n1cn(nc1-c2ccccc2)C[NH+](Cc3ccc(cc3)[CH]NC4CC4)C5CC5

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 478.607 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.792; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Metabolite Likeness
Dataset #15 · ZINC27539285