Molecule card · MolClass #12851

1916049

1916049: 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: 12851
InChIKey: HMRUAXFVILDHKG-UHFFFAOYSA-N
Canonical SMILES: N=C(Nc2nc1ccccc1s2)C(F)(F)C3(F)(OC(F)(F)C(F)(F)C3(F)(F))
Standard InChI: InChI=1S/C13H6F9N3OS/c14-9(15,12(20)10(16,17)11(18,19)13(21,22)26-12)7(23)25-8-24-5-3-1-2-4-6(5)27-8/h1-4H,(H2,23,24,25)
Stored Murcko scaffold: n1c(sc2ccccc12)N[CH]CC3OCCC3

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: 3; 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: 86.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.258 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.369; 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.

Xenopus Actin Polymerization
Dataset #12 · 1916049