Molecule card · MolClass #12811

1915812

1915812: 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: 12811
InChIKey: FJUCQYUXJZEVIC-UHFFFAOYSA-N
Canonical SMILES: CC1CC(O)C(C(=O)O1)C=3CC(c2cccc(O)c2)Sc4ccccc4(N=3)
Standard InChI: InChI=1S/C21H17NO4S/c1-12-9-17(24)20(21(25)26-12)16-11-19(13-5-4-6-14(23)10-13)27-18-8-3-2-7-15(18)22-16/h2-10,19,23-24H,11H2,1H3
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
1918524#13183
1920923#13509
1916405#16941

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.431 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.715; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1915812