Molecule card · MolClass #32751

26667051

26667051: 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: 26667051Antifungal Pump Inhibitors · compound_name
MolClass ID: 32751
InChIKey: FLAIURVFGHEBSP-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)Cc2c(O)nc([n+]c2([O-]))SCC(=O)NC45(CC3CC(CC(C3)C4)C5)
Standard InChI: InChI=1S/C24H29N3O4S/c1-31-18-4-2-14(3-5-18)9-19-21(29)25-23(26-22(19)30)32-13-20(28)27-24-10-15-6-16(11-24)8-17(7-15)12-24/h2-5,15-17H,6-13H2,1H3,(H,27,28)(H2,25,26,29,30)
Stored Murcko scaffold: n1cc(c[nH+]c1SC[CH]NC23CC4CC(CC(C4)C2)C3)Cc5ccccc5

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 455.572 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.697; 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 · 26667051