Molecule card · MolClass #13509

1920923

1920923: 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: 13509
InChIKey: FIPNSAAEIWNOKX-UHFFFAOYSA-N
Canonical SMILES: COc1cc(OC)c(cc1(OC))C3CC(=Nc2ccccc2S3)C4C(O)CC(C)OC4(=O)
Standard InChI: InChI=1S/C24H23NO6S/c1-13-9-17(26)23(24(27)31-13)16-11-22(32-21-8-6-5-7-15(21)25-16)14-10-19(29-3)20(30-4)12-18(14)28-2/h5-10,12,22,26H,11H2,1-4H3
Stored Murcko scaffold: N=1c2ccccc2SC(c3ccccc3)CC1C=4[CH]OC=CC4

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.

1913154#12545
1915812#12811
1918524#13183
1916405#16941

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.51 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.948; 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 · 1920923