Molecule card · MolClass #33387

26664209

26664209: 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: 26664209Antifungal Pump Inhibitors · compound_name
MolClass ID: 33387
InChIKey: LJOIDUOJWKRCJN-UHFFFAOYSA-N
Canonical SMILES: CC5(C)(CCCN(Cc2c(O)ccc1C(O)=C(C(=N)Oc12)c4nc3ccccc3s4)C5)
Standard InChI: InChI=1S/C24H25N3O3S/c1-24(2)10-5-11-27(13-24)12-15-17(28)9-8-14-20(29)19(22(25)30-21(14)15)23-26-16-6-3-4-7-18(16)31-23/h3-4,6-9,25,28-29H,5,10-13H2,1-2H3
Stored Murcko scaffold: n1c(sc2ccccc12)C=3[CH]Oc4c(cccc4CN5CCCCC5)C3

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.

1173746#17462
17512904#39178

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.541 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.4; 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 · 26664209