Molecule card · MolClass #33244

17410031

17410031: 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: 17410031Antifungal Pump Inhibitors · compound_name
MolClass ID: 33244
InChIKey: JHUQYFDTVJOVGM-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)S(=O)(=O)n2ccc(n2)C(C)Oc3ccc(c(F)c3)c4ccccc4
Standard InChI: InChI=1S/C24H21FN2O4S/c1-17(31-20-10-13-22(23(25)16-20)18-6-4-3-5-7-18)24-14-15-27(26-24)32(28,29)21-11-8-19(30-2)9-12-21/h3-17H,1-2H3
Stored Murcko scaffold: n1c(ccn1Sc2ccccc2)COc3ccc(cc3)-c4ccccc4

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.

17410434#43187
17410425#43203
17410227#43208

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.5 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.766; 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.

Antifungal Pump Inhibitors
Dataset #18 · 17410031