Molecule card · MolClass #24635

2159-2474

2159-2474: 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: 2159-2474Compound aggregation · compound_name
MolClass ID: 24635
InChIKey: SKSCNLSPWGFJDZ-WJDWOHSUSA-N
Canonical SMILES: COc1ccc(cc1)C=C3C(=O)N(Cc2ccccc2)C(=O)S3
Standard InChI: InChI=1S/C18H15NO3S/c1-22-15-9-7-13(8-10-15)11-16-17(20)19(18(21)23-16)12-14-5-3-2-4-6-14/h2-11H,12H2,1H3/b16-11-
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.

1922647#13655
1922650#13656
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: 3; 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: 71.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 325.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.238; 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.

Compound aggregation
Dataset #16 · 2159-2474