Molecule card · MolClass #13183

1918524

1918524: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 13183
InChIKey: QGLYMDKUNMJFTL-UHFFFAOYSA-N
Canonical SMILES: C=CCc1cccc(c1(O))C3CC(=Nc2cc(ccc2S3)C(F)(F)F)C4C(O)CC(C)OC4(=O)
Standard InChI: InChI=1S/C25H20F3NO4S/c1-3-5-14-6-4-7-16(23(14)31)21-12-18(22-19(30)10-13(2)33-24(22)32)29-17-11-15(25(26,27)28)8-9-20(17)34-21/h3-4,6-11,21,30-31H,1,5,12H2,2H3
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
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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 487.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.16; 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 · 1918524