Molecule card · MolClass #33226

85146371

85146371: 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: 85146371Antifungal Pump Inhibitors · compound_name
MolClass ID: 33226
InChIKey: XFQXOAGKXLPYBP-UHFFFAOYSA-N
Canonical SMILES: C=CCOC(=O)N(Cc1ccccc1)CC=2C(=O)OCC=2N3CCCC3
Standard InChI: InChI=1S/C20H24N2O4/c1-2-12-25-20(24)22(13-16-8-4-3-5-9-16)14-17-18(15-26-19(17)23)21-10-6-7-11-21/h2-5,8-9H,1,6-7,10-15H2
Stored Murcko scaffold: [N](Cc1ccccc1)CC=2[CH]OCC2N3CCCC3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.416 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.126; 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 · 85146371