Molecule card · MolClass #13646

1922573

1922573: 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: 13646
InChIKey: MFHMVRSXKGLIJH-UHFFFAOYSA-N
Canonical SMILES: CCc1cc2C(=O)C(C(Oc2(cc1(O)))C(F)(F)F)c4nc3ccccc3s4
Standard InChI: InChI=1S/C19H12F3NO3S/c1-2-9-7-10-13(8-12(9)24)26-17(19(20,21)22)15(16(10)25)18-23-11-5-3-4-6-14(11)27-18/h3-8,24H,2H2,1H3
Stored Murcko scaffold: n1c(sc2ccccc12)C3=COc4ccccc4[CH]3

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.

1661386#12627
1924939#18200

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 391.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.493; 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 · 1922573