Molecule card · MolClass #13487

1920412

1920412: 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: 13487
InChIKey: OLSSPIZDUNVTIK-UHFFFAOYSA-N
Canonical SMILES: O=Cc1ccc(cc1)Oc3c(F)c(F)c(Oc2ccc(C=O)cc2)c(F)c3(F)
Standard InChI: InChI=1S/C20H10F4O4/c21-15-17(23)20(28-14-7-3-12(10-26)4-8-14)18(24)16(22)19(15)27-13-5-1-11(9-25)2-6-13/h1-10H
Stored Murcko scaffold: O(c1ccccc1)c2ccc(Oc3ccccc3)cc2

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.

3491-12-1#8236
1914894#12651
1575916#13506
3810#22183
RJC 02400#58592

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.285 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.94; 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 · 1920412