Molecule card · MolClass #35192

17403331

17403331: 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: 17403331Antifungal Pump Inhibitors · compound_name
MolClass ID: 35192
InChIKey: ADYMMHMVAVEKAG-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c2nsc(c2(N))C(=O)N(c3ccc(F)cc3)C(C(=O)NC4CCCC4)c5ccc(cc5)OC
Standard InChI: InChI=1S/C31H31FN4O4S/c1-39-24-15-7-19(8-16-24)27-26(33)29(41-35-27)31(38)36(23-13-11-21(32)12-14-23)28(20-9-17-25(40-2)18-10-20)30(37)34-22-5-3-4-6-22/h7-18,22,28H,3-6,33H2,1-2H3,(H,34,37)
Stored Murcko scaffold: n1sc(cc1-c2ccccc2)[CH]N(c3ccccc3)C([CH]NC4CCCC4)c5ccccc5

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 135.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 574.668 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.53; 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 · 17403331