Molecule card · MolClass #13656

1922650

1922650: 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: 13656
InChIKey: WAXFSZOLSONKKH-GDNBJRDFSA-N
Canonical SMILES: O=C3C(=Cc1ccc(cc1)[N+](=O)[O-])SC(N3(Cc2ccccc2))=S
Standard InChI: InChI=1S/C17H12N2O3S2/c20-16-15(10-12-6-8-14(9-7-12)19(21)22)24-17(23)18(16)11-13-4-2-1-3-5-13/h1-10H,11H2/b15-10-
Stored Murcko scaffold: S1[CH]N([CH]C1=Cc2ccccc2)Cc3ccccc3

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.

1922647#13655
2159-2474#24635
49725055#34284
49670904#34367
49668694#34377
49665008#34399
24803265#49437
24780999#49812

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.818; 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 · 1922650