Molecule card · MolClass #34537

85201504

85201504: 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: 85201504Antifungal Pump Inhibitors · compound_name
MolClass ID: 34537
InChIKey: DGFMXYCUCHIROH-ASHZAFPQSA-N
Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N(C)CC2Oc3c(cccc3(C(=O)N(CC2(C))C(C)CO))NC(=O)Nc4ccc(cc4)C(F)(F)F
Standard InChI: InChI=1S/C31H35F3N4O7S/c1-19-16-38(20(2)18-39)29(40)25-6-5-7-26(36-30(41)35-22-10-8-21(9-11-22)31(32,33)34)28(25)45-27(19)17-37(3)46(42,43)24-14-12-23(44-4)13-15-24/h5-15,19-20,27,39H,16-18H2,1-4H3,(H2,35,36,41)/t19-,20+,27+/m0/s1
Stored Murcko scaffold: [N]1[CH]c2cccc(N[CH]Nc3ccccc3)c2OC(CNSc4ccccc4)CC1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 664.695 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.917; 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 · 85201504