Molecule card · MolClass #35533

51087773

51087773: 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: 51087773Antifungal Pump Inhibitors · compound_name
MolClass ID: 35533
InChIKey: XIECNRVAJCQNGP-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCN(C(=O)c1ccc(cc1)S(=O)(=O)N3CCc2ccccc23)c5nc4ccc(F)cc4s5
Standard InChI: InChI=1S/C26H25FN4O3S2/c1-29(2)15-16-30(26-28-22-12-9-20(27)17-24(22)35-26)25(32)19-7-10-21(11-8-19)36(33,34)31-14-13-18-5-3-4-6-23(18)31/h3-12,17H,13-16H2,1-2H3
Stored Murcko scaffold: [N]([CH]c1ccc(SN2c3ccccc3CC2)cc1)c4nc5ccccc5s4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 524.633 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.28; 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 · 51087773