Molecule card · MolClass #28399

851768

851768: 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: 851768Antifungal Pump Inhibitors · compound_name
MolClass ID: 28399
InChIKey: QSAYUFLRSCGDQM-UNOMPAQXSA-N
Canonical SMILES: CN5CCc2cc1OCOc1c4c2C5(CC34(CCC(CC3)=NO))
Standard InChI: InChI=1S/C18H22N2O3/c1-20-7-4-11-8-14-17(23-10-22-14)16-15(11)13(20)9-18(16)5-2-12(19-21)3-6-18/h8,13,21H,2-7,9-10H2,1H3/b19-12-
Stored Murcko scaffold: O1c2cc3c4c(c2OC1)C5(CC[CH]CC5)CC4NCC3

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: 1; 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: 54.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.38 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.447; 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 · 851768