Molecule card · MolClass #35022

17509605

17509605: 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: 17509605Antifungal Pump Inhibitors · compound_name
MolClass ID: 35022
InChIKey: JPSQHMNSWNVKKL-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1cc(F)cc(F)c1)c3ccc(NCCc2ccccc2)c(c3)[N+](=O)[O-]
Standard InChI: InChI=1S/C21H17F2N3O3/c22-16-11-17(23)13-18(12-16)25-21(27)15-6-7-19(20(10-15)26(28)29)24-9-8-14-4-2-1-3-5-14/h1-7,10-13,24H,8-9H2,(H,25,27)
Stored Murcko scaffold: c1ccc(cc1)N[CH]c2ccc(cc2)NCCc3ccccc3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.376 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.579; 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 · 17509605