Molecule card · MolClass #12551

1914120

1914120: 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: 12551
InChIKey: RKBBJZTTWSAQJD-UHFFFAOYSA-N
Canonical SMILES: CC3(C)(CC(=O)C(CCS(=O)(=O)Oc1ccccc1)(CCS(=O)(=O)Oc2ccccc2)C(=O)C3)
Standard InChI: InChI=1S/C24H28O8S2/c1-23(2)17-21(25)24(22(26)18-23,13-15-33(27,28)31-19-9-5-3-6-10-19)14-16-34(29,30)32-20-11-7-4-8-12-20/h3-12H,13-18H2,1-2H3
Stored Murcko scaffold: O(SCCC1([CH]CCC[CH]1)CCSOc2ccccc2)c3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 508.607 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.211; 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 · 1914120