Molecule card · MolClass #23476

ZINC08426324

ZINC08426324: 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

Imported compound names: ZINC08426324Metabolite Likeness · compound_name
MolClass ID: 23476
InChIKey: KSRCFJHTUPUPBN-UHFFFAOYSA-N
Canonical SMILES: N=C2C4=C(N=CN2(NC(=O)Nc1cccc(c1)C(F)(F)F))n3c5ccccc5(nc3S4)
Standard InChI: InChI=1S/C19H12F3N7OS/c20-19(21,22)10-4-3-5-11(8-10)25-17(30)27-28-9-24-16-14(15(28)23)31-18-26-12-6-1-2-7-13(12)29(16)18/h1-9,23H,(H2,25,27,30)
Stored Murcko scaffold: N1=CN([CH]C=2Sc3nc4ccccc4n3C12)N[CH]Nc5ccccc5

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 443.407 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.498; 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 · ZINC08426324