Molecule card · MolClass #35166

17413055

17413055: 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: 17413055Antifungal Pump Inhibitors · compound_name
MolClass ID: 35166
InChIKey: NOMKBJPDKQEBCC-UHFFFAOYSA-N
Canonical SMILES: O=C1c3cccc4c(ccc(C(=O)N1c2ccc(cn2)Cl)c34)[N+](=O)[O-]
Standard InChI: InChI=1S/C17H8ClN3O4/c18-9-4-7-14(19-8-9)20-16(22)11-3-1-2-10-13(21(24)25)6-5-12(15(10)11)17(20)23/h1-8H
Stored Murcko scaffold: n1ccccc1N2[CH]c3cccc4cccc([CH]2)c43

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.

17406747#35186
17403439#35198

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.717 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.956; 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 · 17413055