Molecule card · MolClass #13655

1922647

1922647: 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: 13655
InChIKey: ZFDOUJFPZLIHAH-PTNGSMBKSA-N
Canonical SMILES: O=C3C(=Cc1ccccc1)SC(N3(Cc2ccccc2))=S
Standard InChI: InChI=1S/C17H13NOS2/c19-16-15(11-13-7-3-1-4-8-13)21-17(20)18(16)12-14-9-5-2-6-10-14/h1-11H,12H2/b15-11-
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.

1922650#13656
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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.424 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.926; 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 · 1922647