Molecule card · MolClass #34099

22416194

22416194: 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: 22416194Antifungal Pump Inhibitors · compound_name
MolClass ID: 34099
InChIKey: UBADWQUUVXVQHN-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1[N+](=O)[O-])C(=O)COC(=O)C=2C(C)=CC(=O)OC=2(C)
Standard InChI: InChI=1S/C17H15NO7/c1-9-4-5-12(7-13(9)18(22)23)14(19)8-24-17(21)16-10(2)6-15(20)25-11(16)3/h4-7H,8H2,1-3H3
Stored Murcko scaffold: O1[CH]C=CC(=C1)[CH]OC[CH]c2ccccc2

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.304 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.379; 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 · 22416194