Molecule card · MolClass #1865

Butoconazole nitrate

Butoconazole 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: Butoconazole nitrateFlucanozole Synergizer · compound_name
MolClass ID: 1865
InChIKey: SWLMUYACZKCSHZ-UHFFFAOYSA-N
Canonical SMILES: c1cc(c(c(c1)Cl)SC(CCc2ccc(cc2)Cl)Cn3ccnc3)Cl
Standard InChI: InChI=1S/C19H17Cl3N2S/c20-15-7-4-14(5-8-15)6-9-16(12-24-11-10-23-13-24)25-19-17(21)2-1-3-18(19)22/h1-5,7-8,10-11,13,16H,6,9,12H2
Stored Murcko scaffold: n1ccn(c1)CC(Sc2ccccc2)CCc3ccccc3

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(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1#155052

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 411.777 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.721; 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 · Butoconazole nitrate