Molecule card · MolClass #2026

Sertaconazole nitrate

Sertaconazole nitrate: 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: Sertaconazole nitrateFlucanozole Synergizer · compound_name
MolClass ID: 2026
InChIKey: JLGKQTAYUIMGRK-UHFFFAOYSA-N
Canonical SMILES: c4cc3c(COC(Cn1ccnc1)c2ccc(cc2Cl)Cl)csc3c(c4)Cl
Standard InChI: InChI=1S/C20H15Cl3N2OS/c21-14-4-5-16(18(23)8-14)19(9-25-7-6-24-12-25)26-10-13-11-27-20-15(13)2-1-3-17(20)22/h1-8,11-12,19H,9-10H2
Stored Murcko scaffold: n1ccn(c1)CC(OCc2csc3ccccc32)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.

[O-][N+](O)=O.Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1#155161

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 55.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 437.772 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.195; 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.

Flucanozole Synergizer
Dataset #3 · Sertaconazole nitrate