Molecule card · MolClass #1636

Nafronyl oxalate

Nafronyl oxalate: 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: Nafronyl oxalateFlucanozole Synergizer · compound_name
MolClass ID: 1636
InChIKey: KBAFPSLPKGSANY-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)CCOC(=O)C(CC1CCCO1)Cc3cccc2ccccc23
Standard InChI: InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3
Stored Murcko scaffold: O1CCCC1CCCc2cccc3ccccc32

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.

CCN(CC)CCOC(=O)C(CC1CCCO1)Cc1cccc2ccccc12.OC(=O)C(O)=O#155352

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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.525 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.485; 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 · Nafronyl oxalate