Molecule card · MolClass #12536

1914030

1914030: 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

MolClass ID: 12536
InChIKey: WVEXAAYCCZLYJQ-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1ccc2ccccc2(c1))Nc3ccccc3SCCC(F)(F)F
Standard InChI: InChI=1S/C20H17F3N2OS/c21-20(22,23)11-12-27-18-8-4-3-7-17(18)25-19(26)24-16-10-9-14-5-1-2-6-15(14)13-16/h1-10,13H,11-12H2,(H2,24,25,26)
Stored Murcko scaffold: c1ccc(cc1)N[CH]Nc2ccc3ccccc3c2

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.

1914028#12535

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.424 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.208; 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.

Xenopus Actin Polymerization
Dataset #12 · 1914030