Molecule card · MolClass #28600

859112

859112: 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: 859112Antifungal Pump Inhibitors · compound_name
MolClass ID: 28600
InChIKey: QGVWZGDFFYTLES-UHFFFAOYSA-N
Canonical SMILES: N#CC=4C1=CCC5(CC1C2(CCC3(CC2)(OCCO3))C(C#N)(C#N)C=4(N))(OCCO5)
Standard InChI: InChI=1S/C22H24N4O4/c23-12-16-15-1-2-22(29-9-10-30-22)11-17(15)19(20(13-24,14-25)18(16)26)3-5-21(6-4-19)27-7-8-28-21/h1,17H,2-11,26H2
Stored Murcko scaffold: O1CCOC12CCC3(CC=CC4=CCC5(OCCO5)CC43)CC2

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.166; 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 · 859112