Molecule card · MolClass #34201

87349211

87349211: 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

Imported compound names: 87349211Antifungal Pump Inhibitors · compound_name
MolClass ID: 34201
InChIKey: WORFZZFIGKGOGO-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C3CC(=NN3(c2ccc(cc2)S(N)(=O)=O))c4ccccc4C(F)(F)F
Standard InChI: InChI=1S/C23H20F3N3O3S/c1-32-17-10-6-15(7-11-17)22-14-21(19-4-2-3-5-20(19)23(24,25)26)28-29(22)16-8-12-18(13-9-16)33(27,30)31/h2-13,22H,14H2,1H3,(H2,27,30,31)
Stored Murcko scaffold: N1=C(c2ccccc2)CC(c3ccccc3)N1c4ccccc4

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.

1913597#12470
1913903#12518
1913966#12532
1916232#12872
1917552#13027
1919112#13298
1919438#13336
24796017#49512
17514481#50387
17412812#50987
17412815#50988
17412816#50989
COc1ccc(cc1)C1CC(N(N=1)c1ccccc1)c1ccc(OC)c(OC)c1C(O)=O#151523

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.485 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.888; 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.

Antifungal Pump Inhibitors
Dataset #18 · 87349211