Molecule card · MolClass #35181

17409273

17409273: 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: 17409273Antifungal Pump Inhibitors · compound_name
MolClass ID: 35181
InChIKey: NTNVOHKRIKSRQA-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1[N+](=O)[O-])C(=O)Nc2cccc(c2)C3=Cc4ccccc4(OC3(=O))
Standard InChI: InChI=1S/C24H18N2O6/c1-2-31-22-11-10-17(14-20(22)26(29)30)23(27)25-18-8-5-7-15(12-18)19-13-16-6-3-4-9-21(16)32-24(19)28/h3-14H,2H2,1H3,(H,25,27)
Stored Murcko scaffold: O1[CH]C(=Cc2ccccc12)c3cccc(c3)N[CH]c4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 430.41 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.833; 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 · 17409273